N-[4-(8-fluoro-2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide;hydrochloride

C32H29ClFN3O2S — CID 69222126

IUPACN-[4-(8-fluoro-2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide;hydrochloride
SMILESCl.O=C(Nc1ccc(C(=O)C2CC=C(F)C3=CNC=C4CSCCN4C32)cc1)c1ccccc1-c1ccccc1
InChIInChI=1S/C32H28FN3O2S.ClH/c33-29-15-14-27(30-28(29)19-34-18-24-20-39-17-16-36(24)30)31(37)22-10-12-23(13-11-22)35-32(38)26-9-5-4-8-25(26)21-6-2-1-3-7-21;/h1-13,15,18-19,27,30,34H,14,16-17,20H2,(H,35,38);1H
InChIKeyIADNZBUUTMVRTK-UHFFFAOYSA-N
MW574.12 g/mol
LogP6.83
Rot. Bonds5

About N-[4-(8-fluoro-2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide;hydrochloride

N-[4-(8-fluoro-2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide;hydrochloride (PubChem CID 69222126) has the molecular formula C32H29ClFN3O2S and a molecular weight of 574.12 g/mol. Its IUPAC name is N-[4-(8-fluoro-2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(8-fluoro-2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide;hydrochloride
PubChem CID69222126
Molecular FormulaC32H29ClFN3O2S
Molecular Weight574.12 g/mol
Exact Mass573.17
IUPAC NameN-[4-(8-fluoro-2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide;hydrochloride
SMILESCl.O=C(Nc1ccc(C(=O)C2CC=C(F)C3=CNC=C4CSCCN4C32)cc1)c1ccccc1-c1ccccc1
InChIInChI=1S/C32H28FN3O2S.ClH/c33-29-15-14-27(30-28(29)19-34-18-24-20-39-17-16-36(24)30)31(37)22-10-12-23(13-11-22)35-32(38)26-9-5-4-8-25(26)21-6-2-1-3-7-21;/h1-13,15,18-19,27,30,34H,14,16-17,20H2,(H,35,38);1H
InChIKeyIADNZBUUTMVRTK-UHFFFAOYSA-N
XLogP6.83
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.12
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-(8-fluoro-2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide
CID 69152435
N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine-11-carbonyl)-3-methylphenyl]-2-phenylbenzamide
CID 69151407
N-[4-(cyclopropylcarbamoyl)phenyl]-2-phenylbenzamide
CID 51299795
N-[3-methyl-4-(2,4,6,8-tetrahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepin-12-ium-12-carbonyl)phenyl]-2-phenylbenzamide
CID 91804077
[(3aR)-5-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-2-yl] acetate
CID 70246291
N-[4-(2-amino-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepine-6-carbonyl)phenyl]-2-phenylbenzamide
CID 70245544
N-[4-[(4aS)-1,2,4,4a,5,11-hexahydro-[1,4]thiazino[3,4-c][1,4]benzodiazepine-6-carbonyl]-3-chlorophenyl]-2-phenylbenzamide;hydrochloride
CID 45264951
N-[4-[9-(dimethylamino)-6,7,7a,8,9,10-hexahydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl]phenyl]-2-phenylbenzamide
CID 20651266
[(2R)-6-[4-[(2-phenylbenzoyl)amino]benzoyl]-2,3,4,5,6,10-hexahydro-1H-pyrrolo[2,1-d][1,5]benzodiazepin-2-yl] acetate
CID 70245884
N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine-11-carbonyl)-3-chlorophenyl]-2-(3-methoxyphenyl)benzamide
CID 69221934
2-[(4-carboxyphenyl)carbamoyl]benzoic acid
CID 746560
N-[4-(pyrrolidine-1-carbonyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 24657539

Frequently Asked Questions

What is the IUPAC name of N-[4-(8-fluoro-2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide;hydrochloride?
The IUPAC name of N-[4-(8-fluoro-2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide;hydrochloride (CID 69222126) is N-[4-(8-fluoro-2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide;hydrochloride.
What is the SMILES notation for N-[4-(8-fluoro-2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide;hydrochloride?
The canonical SMILES for N-[4-(8-fluoro-2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide;hydrochloride is Cl.O=C(Nc1ccc(C(=O)C2CC=C(F)C3=CNC=C4CSCCN4C32)cc1)c1ccccc1-c1ccccc1.
What is the InChIKey of N-[4-(8-fluoro-2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide;hydrochloride?
The InChIKey is IADNZBUUTMVRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN3O2S.ClH/c33-29-15-14-27(30-28(29)19-34-18-24-20-39-17-16-36(24)30)31(37)22-10-12-23(13-11-22)35-32(38)26-9-5-4-8-25(26)21-6-2-1-3-7-21;/h1-13,15,18-19,27,30,34H,14,16-17,20H2,(H,35,38);1H.
What are the key properties of N-[4-(8-fluoro-2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide;hydrochloride?
N-[4-(8-fluoro-2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide;hydrochloride has a molecular weight of 574.12 g/mol, XLogP of 6.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(8-fluoro-2,4,6,10,11,11a-hexahydro-1H-[1,4]thiazino[4,3-a][1,4]benzodiazepine-11-carbonyl)phenyl]-2-phenylbenzamide;hydrochloride is sourced from PubChem (CID 69222126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).