N-benzyl-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide

C23H27N3O2 — CID 91907475

IUPACN-benzyl-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
SMILESCCN1c2cc(C(=O)NCc3ccccc3)ccc2C(=O)N2CCCCCC21
InChIInChI=1S/C23H27N3O2/c1-2-25-20-15-18(22(27)24-16-17-9-5-3-6-10-17)12-13-19(20)23(28)26-14-8-4-7-11-21(25)26/h3,5-6,9-10,12-13,15,21H,2,4,7-8,11,14,16H2,1H3,(H,24,27)
InChIKeyMVHBORBGVZSMGD-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.80
Rot. Bonds4

About N-benzyl-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide

N-benzyl-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 91907475) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is N-benzyl-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
PubChem CID91907475
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC NameN-benzyl-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
SMILESCCN1c2cc(C(=O)NCc3ccccc3)ccc2C(=O)N2CCCCCC21
InChIInChI=1S/C23H27N3O2/c1-2-25-20-15-18(22(27)24-16-17-9-5-3-6-10-17)12-13-19(20)23(28)26-14-8-4-7-11-21(25)26/h3,5-6,9-10,12-13,15,21H,2,4,7-8,11,14,16H2,1H3,(H,24,27)
InChIKeyMVHBORBGVZSMGD-UHFFFAOYSA-N
XLogP3.80
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of N-benzyl-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide (CID 91907475) is N-benzyl-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for N-benzyl-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for N-benzyl-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide is CCN1c2cc(C(=O)NCc3ccccc3)ccc2C(=O)N2CCCCCC21.
What is the InChIKey of N-benzyl-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is MVHBORBGVZSMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-2-25-20-15-18(22(27)24-16-17-9-5-3-6-10-17)12-13-19(20)23(28)26-14-8-4-7-11-21(25)26/h3,5-6,9-10,12-13,15,21H,2,4,7-8,11,14,16H2,1H3,(H,24,27).
What are the key properties of N-benzyl-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
N-benzyl-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 377.49 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 91907475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).