2-(azepan-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cycloheptane]-4-one

C25H33N3O — CID 172643660

IUPAC2-(azepan-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cycloheptane]-4-one
SMILESO=c1[nH]c(CN2CCCCCC2)nc2c1C1(CCCCCC1)Cc1ccccc1-2
InChIInChI=1S/C25H33N3O/c29-24-22-23(26-21(27-24)18-28-15-9-3-4-10-16-28)20-12-6-5-11-19(20)17-25(22)13-7-1-2-8-14-25/h5-6,11-12H,1-4,7-10,13-18H2,(H,26,27,29)
InChIKeyHTRPTEKSYVJKNL-UHFFFAOYSA-N
MW391.56 g/mol
LogP4.96
Rot. Bonds2

About 2-(azepan-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cycloheptane]-4-one

2-(azepan-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cycloheptane]-4-one (PubChem CID 172643660) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cycloheptane]-4-one.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cycloheptane]-4-one
PubChem CID172643660
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC Name2-(azepan-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cycloheptane]-4-one
SMILESO=c1[nH]c(CN2CCCCCC2)nc2c1C1(CCCCCC1)Cc1ccccc1-2
InChIInChI=1S/C25H33N3O/c29-24-22-23(26-21(27-24)18-28-15-9-3-4-10-16-28)20-12-6-5-11-19(20)17-25(22)13-7-1-2-8-14-25/h5-6,11-12H,1-4,7-10,13-18H2,(H,26,27,29)
InChIKeyHTRPTEKSYVJKNL-UHFFFAOYSA-N
XLogP4.96
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(azepan-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cycloheptane]-4-one with MolForge

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Related Compounds

2-[[(6R)-10,10-dimethyl-9-oxa-2-azaspiro[5.5]undecan-2-yl]methyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
CID 135622943
2-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135450618
2-(morpholin-4-ium-4-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135608538
2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[f]isoquinoline-5,1'-cyclohexane]-4-one
CID 118446756
2-prop-2-ynylsulfanylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135464578
3-(4-methylphenyl)-2-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)methylsulfanyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135539423
2-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-4-one
CID 135403422
N'-(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)benzohydrazide
CID 135408350
1-ethyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea
CID 135525908
1-cyclohexyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]thiourea
CID 135467385
3-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)methylsulfanyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
CID 136754447
2-(piperidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135420435

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cycloheptane]-4-one?
The IUPAC name of 2-(azepan-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cycloheptane]-4-one (CID 172643660) is 2-(azepan-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cycloheptane]-4-one.
What is the SMILES notation for 2-(azepan-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cycloheptane]-4-one?
The canonical SMILES for 2-(azepan-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cycloheptane]-4-one is O=c1[nH]c(CN2CCCCCC2)nc2c1C1(CCCCCC1)Cc1ccccc1-2.
What is the InChIKey of 2-(azepan-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cycloheptane]-4-one?
The InChIKey is HTRPTEKSYVJKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O/c29-24-22-23(26-21(27-24)18-28-15-9-3-4-10-16-28)20-12-6-5-11-19(20)17-25(22)13-7-1-2-8-14-25/h5-6,11-12H,1-4,7-10,13-18H2,(H,26,27,29).
What are the key properties of 2-(azepan-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cycloheptane]-4-one?
2-(azepan-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cycloheptane]-4-one has a molecular weight of 391.56 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cycloheptane]-4-one is sourced from PubChem (CID 172643660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).