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

C24H26F3N3O2 — CID 99759078

IUPAC(5aS)-5-ethyl-12-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
SMILESCCN1c2cc(C(=O)NCc3ccccc3C(F)(F)F)ccc2C(=O)N2CCCCC[C@H]21
InChIInChI=1S/C24H26F3N3O2/c1-2-29-20-14-16(11-12-18(20)23(32)30-13-7-3-4-10-21(29)30)22(31)28-15-17-8-5-6-9-19(17)24(25,26)27/h5-6,8-9,11-12,14,21H,2-4,7,10,13,15H2,1H3,(H,28,31)/t21-/m0/s1
InChIKeyXSHHUKSKQBHVSU-NRFANRHFSA-N
MW445.49 g/mol
LogP4.82
Rot. Bonds4

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

(5aS)-5-ethyl-12-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 99759078) has the molecular formula C24H26F3N3O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is (5aS)-5-ethyl-12-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound Name(5aS)-5-ethyl-12-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
PubChem CID99759078
Molecular FormulaC24H26F3N3O2
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC Name(5aS)-5-ethyl-12-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide
SMILESCCN1c2cc(C(=O)NCc3ccccc3C(F)(F)F)ccc2C(=O)N2CCCCC[C@H]21
InChIInChI=1S/C24H26F3N3O2/c1-2-29-20-14-16(11-12-18(20)23(32)30-13-7-3-4-10-21(29)30)22(31)28-15-17-8-5-6-9-19(17)24(25,26)27/h5-6,8-9,11-12,14,21H,2-4,7,10,13,15H2,1H3,(H,28,31)/t21-/m0/s1
InChIKeyXSHHUKSKQBHVSU-NRFANRHFSA-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 (5aS)-5-ethyl-12-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS)-5-ethyl-12-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of (5aS)-5-ethyl-12-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide (CID 99759078) is (5aS)-5-ethyl-12-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for (5aS)-5-ethyl-12-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for (5aS)-5-ethyl-12-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide is CCN1c2cc(C(=O)NCc3ccccc3C(F)(F)F)ccc2C(=O)N2CCCCC[C@H]21.
What is the InChIKey of (5aS)-5-ethyl-12-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is XSHHUKSKQBHVSU-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26F3N3O2/c1-2-29-20-14-16(11-12-18(20)23(32)30-13-7-3-4-10-21(29)30)22(31)28-15-17-8-5-6-9-19(17)24(25,26)27/h5-6,8-9,11-12,14,21H,2-4,7,10,13,15H2,1H3,(H,28,31)/t21-/m0/s1.
What are the key properties of (5aS)-5-ethyl-12-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide?
(5aS)-5-ethyl-12-oxo-N-[[2-(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 (5aS)-5-ethyl-12-oxo-N-[[2-(trifluoromethyl)phenyl]methyl]-5a,6,7,8,9,10-hexahydroazepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 99759078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).