N-[(1-ethylpyrrolidin-2-yl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

C21H28N4O2 — CID 6623210

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESCCN1CCCC1CNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C21H28N4O2/c1-2-24-11-6-7-16(24)14-22-20(26)15-9-10-17-18(13-15)23-19-8-4-3-5-12-25(19)21(17)27/h9-10,13,16H,2-8,11-12,14H2,1H3,(H,22,26)
InChIKeyMRGNBJWOYBIXCF-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.34
Rot. Bonds4

About N-[(1-ethylpyrrolidin-2-yl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

N-[(1-ethylpyrrolidin-2-yl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 6623210) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
PubChem CID6623210
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESCCN1CCCC1CNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C21H28N4O2/c1-2-24-11-6-7-16(24)14-22-20(26)15-9-10-17-18(13-15)23-19-8-4-3-5-12-25(19)21(17)27/h9-10,13,16H,2-8,11-12,14H2,1H3,(H,22,26)
InChIKeyMRGNBJWOYBIXCF-UHFFFAOYSA-N
XLogP2.34
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (CID 6623210) is N-[(1-ethylpyrrolidin-2-yl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is CCN1CCCC1CNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is MRGNBJWOYBIXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-2-24-11-6-7-16(24)14-22-20(26)15-9-10-17-18(13-15)23-19-8-4-3-5-12-25(19)21(17)27/h9-10,13,16H,2-8,11-12,14H2,1H3,(H,22,26).
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
N-[(1-ethylpyrrolidin-2-yl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 6623210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).