N-cyclopentyl-2-(imidazol-1-ylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid

C20H25F3N6O4 — CID 155846848

IUPACN-cyclopentyl-2-(imidazol-1-ylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCCC1)N1CCCn2c(nc(Cn3ccnc3)cc2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O2.C2HF3O2/c25-17-10-15(11-22-9-6-19-13-22)20-16-12-23(7-3-8-24(16)17)18(26)21-14-4-1-2-5-14;3-2(4,5)1(6)7/h6,9-10,13-14H,1-5,7-8,11-12H2,(H,21,26);(H,6,7)
InChIKeyWKVXBVHDRASWHH-UHFFFAOYSA-N
MW470.45 g/mol
LogP1.98
Rot. Bonds3

About N-cyclopentyl-2-(imidazol-1-ylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid

N-cyclopentyl-2-(imidazol-1-ylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155846848) has the molecular formula C20H25F3N6O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is N-cyclopentyl-2-(imidazol-1-ylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclopentyl-2-(imidazol-1-ylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155846848
Molecular FormulaC20H25F3N6O4
Molecular Weight470.45 g/mol
Exact Mass470.19
IUPAC NameN-cyclopentyl-2-(imidazol-1-ylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCCC1)N1CCCn2c(nc(Cn3ccnc3)cc2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O2.C2HF3O2/c25-17-10-15(11-22-9-6-19-13-22)20-16-12-23(7-3-8-24(16)17)18(26)21-14-4-1-2-5-14;3-2(4,5)1(6)7/h6,9-10,13-14H,1-5,7-8,11-12H2,(H,21,26);(H,6,7)
InChIKeyWKVXBVHDRASWHH-UHFFFAOYSA-N
XLogP1.98
TPSA122.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(imidazol-1-ylmethyl)-9-(5-methylfuran-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97467721
9-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid
CID 118745312
(3S)-N-cyclohexyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 97190758
N-cyclohexyl-4-[[(2R)-1-imidazol-1-ylpropan-2-yl]amino]piperidine-1-carboxamide
CID 95388436
N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118744635
N-cyclopentyl-4-(imidazol-1-ylmethyl)benzamide
CID 43918576
4-(cyclohexylcarbamoylamino)-N-[4-(imidazol-1-ylmethyl)phenyl]piperidine-1-carboxamide
CID 86933267
2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]-N-piperidin-4-ylpyrimidine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 166300525
(2R)-1-N-cyclohexyl-2-N-(3-imidazol-1-ylpropyl)-4-(2,2,2-trifluoroacetyl)piperazine-1,2-dicarboxamide
CID 59110144
N-cyclopropyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxamide
CID 115642001
N-cyclohexyl-4-[2-(imidazol-1-ylmethyl)pyrimidin-4-yl]-3-[2-[2-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide
CID 70146734
N-cyclopentyl-3-oxopyrrolidine-1-carboxamide
CID 130826752

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-(imidazol-1-ylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclopentyl-2-(imidazol-1-ylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid (CID 155846848) is N-cyclopentyl-2-(imidazol-1-ylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclopentyl-2-(imidazol-1-ylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclopentyl-2-(imidazol-1-ylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC1CCCC1)N1CCCn2c(nc(Cn3ccnc3)cc2=O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclopentyl-2-(imidazol-1-ylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WKVXBVHDRASWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2.C2HF3O2/c25-17-10-15(11-22-9-6-19-13-22)20-16-12-23(7-3-8-24(16)17)18(26)21-14-4-1-2-5-14;3-2(4,5)1(6)7/h6,9-10,13-14H,1-5,7-8,11-12H2,(H,21,26);(H,6,7).
What are the key properties of N-cyclopentyl-2-(imidazol-1-ylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid?
N-cyclopentyl-2-(imidazol-1-ylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 470.45 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-(imidazol-1-ylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155846848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).