5-ethyl-12-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide

C24H26F3N3O2 — CID 91907548

IUPAC5-ethyl-12-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
SMILESCCN1c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc2C(=O)N2CCCCCC21
InChIInChI=1S/C24H26F3N3O2/c1-2-29-20-14-17(10-11-19(20)23(32)30-12-5-3-4-9-21(29)30)22(31)28-15-16-7-6-8-18(13-16)24(25,26)27/h6-8,10-11,13-14,21H,2-5,9,12,15H2,1H3,(H,28,31)
InChIKeyHCFVFPUQOWGYJI-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.82
Rot. Bonds4

About 5-ethyl-12-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide

5-ethyl-12-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 91907548) has the molecular formula C24H26F3N3O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is 5-ethyl-12-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound Name5-ethyl-12-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
PubChem CID91907548
Molecular FormulaC24H26F3N3O2
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC Name5-ethyl-12-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
SMILESCCN1c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc2C(=O)N2CCCCCC21
InChIInChI=1S/C24H26F3N3O2/c1-2-29-20-14-17(10-11-19(20)23(32)30-12-5-3-4-9-21(29)30)22(31)28-15-16-7-6-8-18(13-16)24(25,26)27/h6-8,10-11,13-14,21H,2-5,9,12,15H2,1H3,(H,28,31)
InChIKeyHCFVFPUQOWGYJI-UHFFFAOYSA-N
XLogP4.82
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-ethyl-12-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide with MolForge

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Related Compounds

N-benzyl-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 91907475
(5aS)-N-[(3,5-difluorophenyl)methyl]-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 99749454
N-[(3-fluorophenyl)methyl]-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054020
N-benzyl-5-methyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 91809756
(5aS)-5-ethyl-N-(3-fluorophenyl)-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 99751053
(5aS)-5-methyl-12-oxo-N-[3-(trifluoromethyl)phenyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 99749097
N-(3-chlorophenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 91907465
N-(3,5-difluorophenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 91907607
N-(3,5-dimethylphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054111
5-methyl-11-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054021
N-(4-carbamoylphenyl)-5-ethyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 87054100
N-(4-ethoxyphenyl)-5-ethyl-12-oxo-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
CID 91907476

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-12-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of 5-ethyl-12-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide (CID 91907548) is 5-ethyl-12-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for 5-ethyl-12-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for 5-ethyl-12-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide is CCN1c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc2C(=O)N2CCCCCC21.
What is the InChIKey of 5-ethyl-12-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is HCFVFPUQOWGYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O2/c1-2-29-20-14-17(10-11-19(20)23(32)30-12-5-3-4-9-21(29)30)22(31)28-15-16-7-6-8-18(13-16)24(25,26)27/h6-8,10-11,13-14,21H,2-5,9,12,15H2,1H3,(H,28,31).
What are the key properties of 5-ethyl-12-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
5-ethyl-12-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 445.49 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-12-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 91907548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).