(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-10-[2-(sulfinatoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine

C23H21FN3O3S- — CID 139484714

IUPAC(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-10-[2-(sulfinatoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine
SMILESC[C@@H]1N=C(c2ccc(F)cc2)c2ccc(CCNS(=O)[O-])cc2-c2cn(C)c(=O)cc21
InChIInChI=1S/C23H22FN3O3S/c1-14-19-12-22(28)27(2)13-21(19)20-11-15(9-10-25-31(29)30)3-8-18(20)23(26-14)16-4-6-17(24)7-5-16/h3-8,11-14,25H,9-10H2,1-2H3,(H,29,30)/p-1/t14-/m0/s1
InChIKeyZVQNHQQIEMUCJV-AWEZNQCLSA-M
MW438.50 g/mol
LogP3.03
Rot. Bonds5

About (5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-10-[2-(sulfinatoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine

(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-10-[2-(sulfinatoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine (PubChem CID 139484714) has the molecular formula C23H21FN3O3S- and a molecular weight of 438.50 g/mol. Its IUPAC name is (5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-10-[2-(sulfinatoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine.

Molecular Properties

Compound Name(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-10-[2-(sulfinatoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine
PubChem CID139484714
Molecular FormulaC23H21FN3O3S-
Molecular Weight438.50 g/mol
Exact Mass438.13
IUPAC Name(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-10-[2-(sulfinatoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine
SMILESC[C@@H]1N=C(c2ccc(F)cc2)c2ccc(CCNS(=O)[O-])cc2-c2cn(C)c(=O)cc21
InChIInChI=1S/C23H22FN3O3S/c1-14-19-12-22(28)27(2)13-21(19)20-11-15(9-10-25-31(29)30)3-8-18(20)23(26-14)16-4-6-17(24)7-5-16/h3-8,11-14,25H,9-10H2,1-2H3,(H,29,30)/p-1/t14-/m0/s1
InChIKeyZVQNHQQIEMUCJV-AWEZNQCLSA-M
XLogP3.03
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-10-[2-(sulfinatoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine?
The IUPAC name of (5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-10-[2-(sulfinatoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine (CID 139484714) is (5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-10-[2-(sulfinatoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine.
What is the SMILES notation for (5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-10-[2-(sulfinatoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine?
The canonical SMILES for (5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-10-[2-(sulfinatoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine is C[C@@H]1N=C(c2ccc(F)cc2)c2ccc(CCNS(=O)[O-])cc2-c2cn(C)c(=O)cc21.
What is the InChIKey of (5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-10-[2-(sulfinatoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine?
The InChIKey is ZVQNHQQIEMUCJV-AWEZNQCLSA-M. The full InChI is InChI=1S/C23H22FN3O3S/c1-14-19-12-22(28)27(2)13-21(19)20-11-15(9-10-25-31(29)30)3-8-18(20)23(26-14)16-4-6-17(24)7-5-16/h3-8,11-14,25H,9-10H2,1-2H3,(H,29,30)/p-1/t14-/m0/s1.
What are the key properties of (5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-10-[2-(sulfinatoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine?
(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-10-[2-(sulfinatoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine has a molecular weight of 438.50 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-10-[2-(sulfinatoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine is sourced from PubChem (CID 139484714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).