(5S)-9-chloro-5-cyclopropyl-7-(4-fluorophenyl)-2-methyl-3-oxo-10-[2-(sulfinoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine

C25H23ClFN3O3S — CID 139484853

IUPAC(5S)-9-chloro-5-cyclopropyl-7-(4-fluorophenyl)-2-methyl-3-oxo-10-[2-(sulfinoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine
SMILESCn1cc2c(cc1=O)[C@H](C1CC1)N=C(c1ccc(F)cc1)c1cc(Cl)c(CCNS(=O)O)cc1-2
InChIInChI=1S/C25H23ClFN3O3S/c1-30-13-21-18-10-16(8-9-28-34(32)33)22(26)11-19(18)24(15-4-6-17(27)7-5-15)29-25(14-2-3-14)20(21)12-23(30)31/h4-7,10-14,25,28H,2-3,8-9H2,1H3,(H,32,33)/t25-/m0/s1
InChIKeyIACBFJKSEDKEMS-VWLOTQADSA-N
MW500.00 g/mol
LogP4.42
Rot. Bonds6

About (5S)-9-chloro-5-cyclopropyl-7-(4-fluorophenyl)-2-methyl-3-oxo-10-[2-(sulfinoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine

(5S)-9-chloro-5-cyclopropyl-7-(4-fluorophenyl)-2-methyl-3-oxo-10-[2-(sulfinoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine (PubChem CID 139484853) has the molecular formula C25H23ClFN3O3S and a molecular weight of 500.00 g/mol. Its IUPAC name is (5S)-9-chloro-5-cyclopropyl-7-(4-fluorophenyl)-2-methyl-3-oxo-10-[2-(sulfinoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine.

Molecular Properties

Compound Name(5S)-9-chloro-5-cyclopropyl-7-(4-fluorophenyl)-2-methyl-3-oxo-10-[2-(sulfinoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine
PubChem CID139484853
Molecular FormulaC25H23ClFN3O3S
Molecular Weight500.00 g/mol
Exact Mass499.11
IUPAC Name(5S)-9-chloro-5-cyclopropyl-7-(4-fluorophenyl)-2-methyl-3-oxo-10-[2-(sulfinoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine
SMILESCn1cc2c(cc1=O)[C@H](C1CC1)N=C(c1ccc(F)cc1)c1cc(Cl)c(CCNS(=O)O)cc1-2
InChIInChI=1S/C25H23ClFN3O3S/c1-30-13-21-18-10-16(8-9-28-34(32)33)22(26)11-19(18)24(15-4-6-17(27)7-5-15)29-25(14-2-3-14)20(21)12-23(30)31/h4-7,10-14,25,28H,2-3,8-9H2,1H3,(H,32,33)/t25-/m0/s1
InChIKeyIACBFJKSEDKEMS-VWLOTQADSA-N
XLogP4.42
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500500.00
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(S)-[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
CID 150320241
4-[(S)-(tert-butylsulfinylamino)-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
CID 139484738
(5S)-N-ethyl-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepine-10-sulfinamide
CID 134514275
(5S)-10-amino-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one
CID 134514590
(5S)-10-amino-7-(4-fluorophenyl)-2,5,9-trimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one
CID 134514167
(5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2,5-dimethyl-5H-pyrido[4,3-d][2]benzazepin-3-one;hydrate
CID 142346532
N-ethyl-2-[(5S)-10-fluoro-7-(4-fluorophenyl)-9-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide;molecular hydrogen
CID 142346542
N-ethyl-2-[7-(4-fluorophenyl)-10-methoxy-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide
CID 153431674
N-ethyl-2-[(5S)-7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide
CID 134514610
2-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylpropane-2-sulfonamide
CID 139484695
4-[2-chloro-5-[2-(sulfinoamino)ethyl]phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)-1-oxoisoquinoline
CID 118319370
4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-5-[4-chloro-2-(4-chlorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
CID 139484709

Frequently Asked Questions

What is the IUPAC name of (5S)-9-chloro-5-cyclopropyl-7-(4-fluorophenyl)-2-methyl-3-oxo-10-[2-(sulfinoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine?
The IUPAC name of (5S)-9-chloro-5-cyclopropyl-7-(4-fluorophenyl)-2-methyl-3-oxo-10-[2-(sulfinoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine (CID 139484853) is (5S)-9-chloro-5-cyclopropyl-7-(4-fluorophenyl)-2-methyl-3-oxo-10-[2-(sulfinoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine.
What is the SMILES notation for (5S)-9-chloro-5-cyclopropyl-7-(4-fluorophenyl)-2-methyl-3-oxo-10-[2-(sulfinoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine?
The canonical SMILES for (5S)-9-chloro-5-cyclopropyl-7-(4-fluorophenyl)-2-methyl-3-oxo-10-[2-(sulfinoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine is Cn1cc2c(cc1=O)[C@H](C1CC1)N=C(c1ccc(F)cc1)c1cc(Cl)c(CCNS(=O)O)cc1-2.
What is the InChIKey of (5S)-9-chloro-5-cyclopropyl-7-(4-fluorophenyl)-2-methyl-3-oxo-10-[2-(sulfinoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine?
The InChIKey is IACBFJKSEDKEMS-VWLOTQADSA-N. The full InChI is InChI=1S/C25H23ClFN3O3S/c1-30-13-21-18-10-16(8-9-28-34(32)33)22(26)11-19(18)24(15-4-6-17(27)7-5-15)29-25(14-2-3-14)20(21)12-23(30)31/h4-7,10-14,25,28H,2-3,8-9H2,1H3,(H,32,33)/t25-/m0/s1.
What are the key properties of (5S)-9-chloro-5-cyclopropyl-7-(4-fluorophenyl)-2-methyl-3-oxo-10-[2-(sulfinoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine?
(5S)-9-chloro-5-cyclopropyl-7-(4-fluorophenyl)-2-methyl-3-oxo-10-[2-(sulfinoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine has a molecular weight of 500.00 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-chloro-5-cyclopropyl-7-(4-fluorophenyl)-2-methyl-3-oxo-10-[2-(sulfinoamino)ethyl]-5H-pyrido[4,3-d][2]benzazepine is sourced from PubChem (CID 139484853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).