4-amino-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;chloromethane;4-chloro-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C45H33Cl2F6N9O6 — CID 161092909

IUPAC4-amino-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;chloromethane;4-chloro-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCCl.Nc1ncnc2c1C(=O)N(c1ccc3c(ccn3-c3cccc(OC(F)(F)F)c3)c1)CCO2.O=C1c2c(Cl)ncnc2OCCN1c1ccc2c(ccn2-c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C22H14ClF3N4O3.C22H16F3N5O3.CH3Cl/c23-19-18-20(28-12-27-19)32-9-8-30(21(18)31)15-4-5-17-13(10-15)6-7-29(17)14-2-1-3-16(11-14)33-22(24,25)26;23-22(24,25)33-16-3-1-2-14(11-16)29-7-6-13-10-15(4-5-17(13)29)30-8-9-32-20-18(21(30)31)19(26)27-12-28-20;1-2/h1-7,10-12H,8-9H2;1-7,10-12H,8-9H2,(H2,26,27,28);1H3
InChIKeyUHKLZEYRQFWZRD-UHFFFAOYSA-N
MW980.71 g/mol
LogP9.81
Rot. Bonds6

About 4-amino-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;chloromethane;4-chloro-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

4-amino-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;chloromethane;4-chloro-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 161092909) has the molecular formula C45H33Cl2F6N9O6 and a molecular weight of 980.71 g/mol. Its IUPAC name is 4-amino-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;chloromethane;4-chloro-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;chloromethane;4-chloro-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID161092909
Molecular FormulaC45H33Cl2F6N9O6
Molecular Weight980.71 g/mol
Exact Mass979.18
IUPAC Name4-amino-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;chloromethane;4-chloro-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCCl.Nc1ncnc2c1C(=O)N(c1ccc3c(ccn3-c3cccc(OC(F)(F)F)c3)c1)CCO2.O=C1c2c(Cl)ncnc2OCCN1c1ccc2c(ccn2-c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C22H14ClF3N4O3.C22H16F3N5O3.CH3Cl/c23-19-18-20(28-12-27-19)32-9-8-30(21(18)31)15-4-5-17-13(10-15)6-7-29(17)14-2-1-3-16(11-14)33-22(24,25)26;23-22(24,25)33-16-3-1-2-14(11-16)29-7-6-13-10-15(4-5-17(13)29)30-8-9-32-20-18(21(30)31)19(26)27-12-28-20;1-2/h1-7,10-12H,8-9H2;1-7,10-12H,8-9H2,(H2,26,27,28);1H3
InChIKeyUHKLZEYRQFWZRD-UHFFFAOYSA-N
XLogP9.81
TPSA164.98 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.71
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-amino-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;chloromethane;4-chloro-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;chloromethane;4-chloro-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;chloromethane;4-chloro-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 161092909) is 4-amino-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;chloromethane;4-chloro-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-amino-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;chloromethane;4-chloro-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;chloromethane;4-chloro-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is CCl.Nc1ncnc2c1C(=O)N(c1ccc3c(ccn3-c3cccc(OC(F)(F)F)c3)c1)CCO2.O=C1c2c(Cl)ncnc2OCCN1c1ccc2c(ccn2-c2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of 4-amino-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;chloromethane;4-chloro-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is UHKLZEYRQFWZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N4O3.C22H16F3N5O3.CH3Cl/c23-19-18-20(28-12-27-19)32-9-8-30(21(18)31)15-4-5-17-13(10-15)6-7-29(17)14-2-1-3-16(11-14)33-22(24,25)26;23-22(24,25)33-16-3-1-2-14(11-16)29-7-6-13-10-15(4-5-17(13)29)30-8-9-32-20-18(21(30)31)19(26)27-12-28-20;1-2/h1-7,10-12H,8-9H2;1-7,10-12H,8-9H2,(H2,26,27,28);1H3.
What are the key properties of 4-amino-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;chloromethane;4-chloro-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;chloromethane;4-chloro-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 980.71 g/mol, XLogP of 9.81, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;chloromethane;4-chloro-6-[1-[3-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 161092909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).