4-amino-6-[1-(2-cyclopentyloxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-hydroxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
C103H86ClN19O12 — CID 159214400
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-amino-6-[1-(2-cyclopentyloxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-hydroxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1ccc3c(ccn3-c3ccccc3O)c1)CCO2.Nc1ncnc2c1C(=O)N(c1ccc3c(ccn3-c3ccccc3OC3CCCC3)c1)CCO2.Nc1ncnc2c1C(=O)N(c1ccc3c(ccn3-c3ccccc3OCc3ccccc3)c1)CCO2.O=C1c2c(Cl)ncnc2OCCN1c1ccc2c(ccn2-c2ccccc2OCc2ccccc2)c1
InChIInChI=1S/C28H21ClN4O3.C28H23N5O3.C26H25N5O3.C21H17N5O3/c2*29-26-25-27(31-18-30-26)35-15-14-32(28(25)34)21-10-11-22-20(16-21)12-13-33(22)23-8-4-5-9-24(23)36-17-19-6-2-1-3-7-19;27-24-23-25(29-16-28-24)33-14-13-30(26(23)32)18-9-10-20-17(15-18)11-12-31(20)21-7-3-4-8-22(21)34-19-5-1-2-6-19;22-19-18-20(24-12-23-19)29-10-9-25(21(18)28)14-5-6-15-13(11-14)7-8-26(15)16-3-1-2-4-17(16)27/h1-13,16,18H,14-15,17H2;1-13,16,18H,14-15,17H2,(H2,29,30,31);3-4,7-12,15-16,19H,1-2,5-6,13-14H2,(H2,27,28,29);1-8,11-12,27H,9-10H2,(H2,22,23,24)
InChIKeyKQWQNNCDIBEAJE-UHFFFAOYSA-N
MW1817.39 g/mol
LogP17.42
Rot. Bonds16
About 4-amino-6-[1-(2-cyclopentyloxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-hydroxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
4-amino-6-[1-(2-cyclopentyloxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-hydroxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 159214400) has the molecular formula C103H86ClN19O12 and a molecular weight of 1817.39 g/mol. Its IUPAC name is 4-amino-6-[1-(2-cyclopentyloxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-hydroxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
Molecular Properties
| Compound Name | 4-amino-6-[1-(2-cyclopentyloxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-hydroxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one |
|---|---|
| PubChem CID | 159214400 |
| Molecular Formula | C103H86ClN19O12 |
| Molecular Weight | 1817.39 g/mol |
| Exact Mass | 1815.64 |
| IUPAC Name | 4-amino-6-[1-(2-cyclopentyloxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-hydroxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one |
| SMILES | Nc1ncnc2c1C(=O)N(c1ccc3c(ccn3-c3ccccc3O)c1)CCO2.Nc1ncnc2c1C(=O)N(c1ccc3c(ccn3-c3ccccc3OC3CCCC3)c1)CCO2.Nc1ncnc2c1C(=O)N(c1ccc3c(ccn3-c3ccccc3OCc3ccccc3)c1)CCO2.O=C1c2c(Cl)ncnc2OCCN1c1ccc2c(ccn2-c2ccccc2OCc2ccccc2)c1 |
| InChI | InChI=1S/C28H21ClN4O3.C28H23N5O3.C26H25N5O3.C21H17N5O3/c2*29-26-25-27(31-18-30-26)35-15-14-32(28(25)34)21-10-11-22-20(16-21)12-13-33(22)23-8-4-5-9-24(23)36-17-19-6-2-1-3-7-19;27-24-23-25(29-16-28-24)33-14-13-30(26(23)32)18-9-10-20-17(15-18)11-12-31(20)21-7-3-4-8-22(21)34-19-5-1-2-6-19;22-19-18-20(24-12-23-19)29-10-9-25(21(18)28)14-5-6-15-13(11-14)7-8-26(15)16-3-1-2-4-17(16)27/h1-13,16,18H,14-15,17H2;1-13,16,18H,14-15,17H2,(H2,29,30,31);3-4,7-12,15-16,19H,1-2,5-6,13-14H2,(H2,27,28,29);1-8,11-12,27H,9-10H2,(H2,22,23,24) |
| InChIKey | KQWQNNCDIBEAJE-UHFFFAOYSA-N |
| XLogP | 17.42 |
| TPSA | 366.98 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 135 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1817.39 |
| LogP ≤ 5 | 17.42 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 27 |
Frequently Asked Questions
What is the IUPAC name of 4-amino-6-[1-(2-cyclopentyloxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-hydroxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[1-(2-cyclopentyloxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-hydroxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 159214400) is 4-amino-6-[1-(2-cyclopentyloxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-hydroxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-amino-6-[1-(2-cyclopentyloxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-hydroxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[1-(2-cyclopentyloxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-hydroxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is Nc1ncnc2c1C(=O)N(c1ccc3c(ccn3-c3ccccc3O)c1)CCO2.Nc1ncnc2c1C(=O)N(c1ccc3c(ccn3-c3ccccc3OC3CCCC3)c1)CCO2.Nc1ncnc2c1C(=O)N(c1ccc3c(ccn3-c3ccccc3OCc3ccccc3)c1)CCO2.O=C1c2c(Cl)ncnc2OCCN1c1ccc2c(ccn2-c2ccccc2OCc2ccccc2)c1.
What is the InChIKey of 4-amino-6-[1-(2-cyclopentyloxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-hydroxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is KQWQNNCDIBEAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN4O3.C28H23N5O3.C26H25N5O3.C21H17N5O3/c2*29-26-25-27(31-18-30-26)35-15-14-32(28(25)34)21-10-11-22-20(16-21)12-13-33(22)23-8-4-5-9-24(23)36-17-19-6-2-1-3-7-19;27-24-23-25(29-16-28-24)33-14-13-30(26(23)32)18-9-10-20-17(15-18)11-12-31(20)21-7-3-4-8-22(21)34-19-5-1-2-6-19;22-19-18-20(24-12-23-19)29-10-9-25(21(18)28)14-5-6-15-13(11-14)7-8-26(15)16-3-1-2-4-17(16)27/h1-13,16,18H,14-15,17H2;1-13,16,18H,14-15,17H2,(H2,29,30,31);3-4,7-12,15-16,19H,1-2,5-6,13-14H2,(H2,27,28,29);1-8,11-12,27H,9-10H2,(H2,22,23,24).
What are the key properties of 4-amino-6-[1-(2-cyclopentyloxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-hydroxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[1-(2-cyclopentyloxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-hydroxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 1817.39 g/mol, XLogP of 17.42, 16 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-(2-cyclopentyloxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-hydroxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 159214400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159214400 — identifiers, structure, computed properties (public domain)
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