N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

C27H29N3O4 — CID 39911890

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N(Cc1ccc2c(c1)OCO2)C1CCCC1
InChIInChI=1S/C27H29N3O4/c31-26(19-10-11-21-22(15-19)28-25-8-2-1-5-13-29(25)27(21)32)30(20-6-3-4-7-20)16-18-9-12-23-24(14-18)34-17-33-23/h9-12,14-15,20H,1-8,13,16-17H2
InChIKeyUUGORBNTFLTJTJ-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.44
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 39911890) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
PubChem CID39911890
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N(Cc1ccc2c(c1)OCO2)C1CCCC1
InChIInChI=1S/C27H29N3O4/c31-26(19-10-11-21-22(15-19)28-25-8-2-1-5-13-29(25)27(21)32)30(20-6-3-4-7-20)16-18-9-12-23-24(14-18)34-17-33-23/h9-12,14-15,20H,1-8,13,16-17H2
InChIKeyUUGORBNTFLTJTJ-UHFFFAOYSA-N
XLogP4.44
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 30593668
N-cyclopropyl-N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 33344564
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 33082304
N-methyl-12-oxo-N-(thiophen-3-ylmethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9483197
4-(aminomethyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylbenzamide
CID 119317902
N-methyl-12-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 34470728
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentylpyridine-4-carboxamide
CID 8894049
3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
CID 26661028
cyclohexyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 35531647
N-cycloheptyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22550936
13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride
CID 58574486
[2-(cyclohexylamino)-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2644758

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (CID 39911890) is N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N(Cc1ccc2c(c1)OCO2)C1CCCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is UUGORBNTFLTJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c31-26(19-10-11-21-22(15-19)28-25-8-2-1-5-13-29(25)27(21)32)30(20-6-3-4-7-20)16-18-9-12-23-24(14-18)34-17-33-23/h9-12,14-15,20H,1-8,13,16-17H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 39911890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).