6-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one

C17H22N4O — CID 141117643

IUPAC6-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2ccc(N3CCCN(CC4CC4)CC3)cc12
InChIInChI=1S/C17H22N4O/c22-17-15-10-14(4-5-16(15)18-12-19-17)21-7-1-6-20(8-9-21)11-13-2-3-13/h4-5,10,12-13H,1-3,6-9,11H2,(H,18,19,22)
InChIKeyLBTPPECCIZXBKC-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.85
Rot. Bonds3

About 6-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one

6-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one (PubChem CID 141117643) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 6-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one
PubChem CID141117643
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name6-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2ccc(N3CCCN(CC4CC4)CC3)cc12
InChIInChI=1S/C17H22N4O/c22-17-15-10-14(4-5-16(15)18-12-19-17)21-7-1-6-20(8-9-21)11-13-2-3-13/h4-5,10,12-13H,1-3,6-9,11H2,(H,18,19,22)
InChIKeyLBTPPECCIZXBKC-UHFFFAOYSA-N
XLogP1.85
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one?
The IUPAC name of 6-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one (CID 141117643) is 6-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one?
The canonical SMILES for 6-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one is O=c1[nH]cnc2ccc(N3CCCN(CC4CC4)CC3)cc12.
What is the InChIKey of 6-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one?
The InChIKey is LBTPPECCIZXBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c22-17-15-10-14(4-5-16(15)18-12-19-17)21-7-1-6-20(8-9-21)11-13-2-3-13/h4-5,10,12-13H,1-3,6-9,11H2,(H,18,19,22).
What are the key properties of 6-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one?
6-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one has a molecular weight of 298.39 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 141117643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).