N-[(4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a][1,4]diazepine-2-carboxamide

C18H21FN4O3 — CID 54698317

IUPACN-[(4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a][1,4]diazepine-2-carboxamide
SMILESCC1(C)NCCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
InChIInChI=1S/C18H21FN4O3/c1-18(2)17-22-13(14(24)16(26)23(17)9-3-8-21-18)15(25)20-10-11-4-6-12(19)7-5-11/h4-7,21,24H,3,8-10H2,1-2H3,(H,20,25)
InChIKeyFLPRWHQUZWATIH-UHFFFAOYSA-N
MW360.39 g/mol
LogP1.25
Rot. Bonds3

About N-[(4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a][1,4]diazepine-2-carboxamide

N-[(4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a][1,4]diazepine-2-carboxamide (PubChem CID 54698317) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a][1,4]diazepine-2-carboxamide
PubChem CID54698317
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC NameN-[(4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a][1,4]diazepine-2-carboxamide
SMILESCC1(C)NCCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
InChIInChI=1S/C18H21FN4O3/c1-18(2)17-22-13(14(24)16(26)23(17)9-3-8-21-18)15(25)20-10-11-4-6-12(19)7-5-11/h4-7,21,24H,3,8-10H2,1-2H3,(H,20,25)
InChIKeyFLPRWHQUZWATIH-UHFFFAOYSA-N
XLogP1.25
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a][1,4]diazepine-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a][1,4]diazepine-2-carboxamide (CID 54698317) is N-[(4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a][1,4]diazepine-2-carboxamide is CC1(C)NCCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a][1,4]diazepine-2-carboxamide?
The InChIKey is FLPRWHQUZWATIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-18(2)17-22-13(14(24)16(26)23(17)9-3-8-21-18)15(25)20-10-11-4-6-12(19)7-5-11/h4-7,21,24H,3,8-10H2,1-2H3,(H,20,25).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a][1,4]diazepine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a][1,4]diazepine-2-carboxamide has a molecular weight of 360.39 g/mol, XLogP of 1.25, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 54698317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).