4-amino-6-[1-[2-(difluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C22H17F2N5O3 — CID 139208030

IUPAC4-amino-6-[1-[2-(difluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1ccc3c(ccn3-c3ccccc3OC(F)F)c1)CCO2
InChIInChI=1S/C22H17F2N5O3/c23-22(24)32-17-4-2-1-3-16(17)29-8-7-13-11-14(5-6-15(13)29)28-9-10-31-20-18(21(28)30)19(25)26-12-27-20/h1-8,11-12,22H,9-10H2,(H2,25,26,27)
InChIKeyZRRGNUNCHOBNLQ-UHFFFAOYSA-N
MW437.41 g/mol
LogP3.64
Rot. Bonds4

About 4-amino-6-[1-[2-(difluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

4-amino-6-[1-[2-(difluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 139208030) has the molecular formula C22H17F2N5O3 and a molecular weight of 437.41 g/mol. Its IUPAC name is 4-amino-6-[1-[2-(difluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[1-[2-(difluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID139208030
Molecular FormulaC22H17F2N5O3
Molecular Weight437.41 g/mol
Exact Mass437.13
IUPAC Name4-amino-6-[1-[2-(difluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1ccc3c(ccn3-c3ccccc3OC(F)F)c1)CCO2
InChIInChI=1S/C22H17F2N5O3/c23-22(24)32-17-4-2-1-3-16(17)29-8-7-13-11-14(5-6-15(13)29)28-9-10-31-20-18(21(28)30)19(25)26-12-27-20/h1-8,11-12,22H,9-10H2,(H2,25,26,27)
InChIKeyZRRGNUNCHOBNLQ-UHFFFAOYSA-N
XLogP3.64
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-[2-(difluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[1-[2-(difluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 139208030) is 4-amino-6-[1-[2-(difluoromethoxy)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-[2-(difluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[1-[2-(difluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is Nc1ncnc2c1C(=O)N(c1ccc3c(ccn3-c3ccccc3OC(F)F)c1)CCO2.
What is the InChIKey of 4-amino-6-[1-[2-(difluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is ZRRGNUNCHOBNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O3/c23-22(24)32-17-4-2-1-3-16(17)29-8-7-13-11-14(5-6-15(13)29)28-9-10-31-20-18(21(28)30)19(25)26-12-27-20/h1-8,11-12,22H,9-10H2,(H2,25,26,27).
What are the key properties of 4-amino-6-[1-[2-(difluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[1-[2-(difluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 437.41 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-[2-(difluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 139208030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).