2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one

C17H20N4O2 — CID 137267488

IUPAC2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one
SMILESO=C(C1CC1)N1CCCN(c2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C17H20N4O2/c22-15-13-4-1-2-5-14(13)18-17(19-15)21-9-3-8-20(10-11-21)16(23)12-6-7-12/h1-2,4-5,12H,3,6-11H2,(H,18,19,22)
InChIKeyPVOCHAUCTZMZFB-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.37
Rot. Bonds2

About 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one

2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one (PubChem CID 137267488) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one
PubChem CID137267488
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one
SMILESO=C(C1CC1)N1CCCN(c2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C17H20N4O2/c22-15-13-4-1-2-5-14(13)18-17(19-15)21-9-3-8-20(10-11-21)16(23)12-6-7-12/h1-2,4-5,12H,3,6-11H2,(H,18,19,22)
InChIKeyPVOCHAUCTZMZFB-UHFFFAOYSA-N
XLogP1.37
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-(4-oxo-3H-quinazolin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 146134599
2-(4-oxopiperidin-1-yl)-3H-quinazolin-4-one
CID 136668709
cyclopropyl-[4-(1-methylbenzimidazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 165435392
2-(4-cyclohexyloxypiperidin-1-yl)-3H-quinazolin-4-one
CID 137264465
2-(3-methylsulfanylazepan-1-yl)-3H-quinazolin-4-one
CID 137258116
2-[4-(aminomethyl)piperidin-1-yl]-3H-quinazolin-4-one
CID 136668716
2-(5-azaspiro[2.5]octan-5-yl)-3H-quinazolin-4-one
CID 137266356
[(3S)-1-(1H-benzimidazol-2-yl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 92716106
N-(cyclopropylmethyl)-1-(4-oxo-3H-quinazolin-2-yl)piperidine-3-carboxamide
CID 137264290
2-[1-(cyclopentanecarbonyl)pyrrolidin-2-yl]-3H-quinazolin-4-one
CID 137209357
2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]-1H-pyrimidin-6-one
CID 135933346
2-[4-[7-(4-fluorophenyl)quinoline-3-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 166688154

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one?
The IUPAC name of 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one (CID 137267488) is 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one is O=C(C1CC1)N1CCCN(c2nc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one?
The InChIKey is PVOCHAUCTZMZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c22-15-13-4-1-2-5-14(13)18-17(19-15)21-9-3-8-20(10-11-21)16(23)12-6-7-12/h1-2,4-5,12H,3,6-11H2,(H,18,19,22).
What are the key properties of 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one?
2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one has a molecular weight of 312.37 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 137267488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).