2-chloro-7,7-difluoro-9-[(4-methoxyphenyl)methyl]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one

C16H15ClF2N4O2 — CID 86637523

IUPAC2-chloro-7,7-difluoro-9-[(4-methoxyphenyl)methyl]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCOc1ccc(CN2CC(F)(F)C(=O)N(C)c3cnc(Cl)nc32)cc1
InChIInChI=1S/C16H15ClF2N4O2/c1-22-12-7-20-15(17)21-13(12)23(9-16(18,19)14(22)24)8-10-3-5-11(25-2)6-4-10/h3-7H,8-9H2,1-2H3
InChIKeyUOOUANKXAHNEBC-UHFFFAOYSA-N
MW368.77 g/mol
LogP2.76
Rot. Bonds3

About 2-chloro-7,7-difluoro-9-[(4-methoxyphenyl)methyl]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one

2-chloro-7,7-difluoro-9-[(4-methoxyphenyl)methyl]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 86637523) has the molecular formula C16H15ClF2N4O2 and a molecular weight of 368.77 g/mol. Its IUPAC name is 2-chloro-7,7-difluoro-9-[(4-methoxyphenyl)methyl]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

Compound Name2-chloro-7,7-difluoro-9-[(4-methoxyphenyl)methyl]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
PubChem CID86637523
Molecular FormulaC16H15ClF2N4O2
Molecular Weight368.77 g/mol
Exact Mass368.09
IUPAC Name2-chloro-7,7-difluoro-9-[(4-methoxyphenyl)methyl]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCOc1ccc(CN2CC(F)(F)C(=O)N(C)c3cnc(Cl)nc32)cc1
InChIInChI=1S/C16H15ClF2N4O2/c1-22-12-7-20-15(17)21-13(12)23(9-16(18,19)14(22)24)8-10-3-5-11(25-2)6-4-10/h3-7H,8-9H2,1-2H3
InChIKeyUOOUANKXAHNEBC-UHFFFAOYSA-N
XLogP2.76
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.77
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7,7-difluoro-9-[(4-methoxyphenyl)methyl]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The IUPAC name of 2-chloro-7,7-difluoro-9-[(4-methoxyphenyl)methyl]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one (CID 86637523) is 2-chloro-7,7-difluoro-9-[(4-methoxyphenyl)methyl]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one.
What is the SMILES notation for 2-chloro-7,7-difluoro-9-[(4-methoxyphenyl)methyl]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The canonical SMILES for 2-chloro-7,7-difluoro-9-[(4-methoxyphenyl)methyl]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one is COc1ccc(CN2CC(F)(F)C(=O)N(C)c3cnc(Cl)nc32)cc1.
What is the InChIKey of 2-chloro-7,7-difluoro-9-[(4-methoxyphenyl)methyl]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The InChIKey is UOOUANKXAHNEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2N4O2/c1-22-12-7-20-15(17)21-13(12)23(9-16(18,19)14(22)24)8-10-3-5-11(25-2)6-4-10/h3-7H,8-9H2,1-2H3.
What are the key properties of 2-chloro-7,7-difluoro-9-[(4-methoxyphenyl)methyl]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
2-chloro-7,7-difluoro-9-[(4-methoxyphenyl)methyl]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 368.77 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7,7-difluoro-9-[(4-methoxyphenyl)methyl]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 86637523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).