N-cyclopropylsulfanyl-4-(7,8-difluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide

C32H33F2N3O2S — CID 145121575

IUPACN-cyclopropylsulfanyl-4-(7,8-difluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide
SMILESO=C(NSC1CC1)C1CC(N2CCCCc3cc(F)c(F)cc32)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H33F2N3O2S/c33-26-17-23-13-7-8-16-36(28(23)19-27(26)34)24-18-29(31(38)35-40-25-14-15-25)37(20-24)32(39)30(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,9-12,17,19,24-25,29-30H,7-8,13-16,18,20H2,(H,35,38)
InChIKeyROPOVAABRZPUBM-UHFFFAOYSA-N
MW561.70 g/mol
LogP5.84
Rot. Bonds7

About N-cyclopropylsulfanyl-4-(7,8-difluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide

N-cyclopropylsulfanyl-4-(7,8-difluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide (PubChem CID 145121575) has the molecular formula C32H33F2N3O2S and a molecular weight of 561.70 g/mol. Its IUPAC name is N-cyclopropylsulfanyl-4-(7,8-difluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropylsulfanyl-4-(7,8-difluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide
PubChem CID145121575
Molecular FormulaC32H33F2N3O2S
Molecular Weight561.70 g/mol
Exact Mass561.23
IUPAC NameN-cyclopropylsulfanyl-4-(7,8-difluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide
SMILESO=C(NSC1CC1)C1CC(N2CCCCc3cc(F)c(F)cc32)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H33F2N3O2S/c33-26-17-23-13-7-8-16-36(28(23)19-27(26)34)24-18-29(31(38)35-40-25-14-15-25)37(20-24)32(39)30(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,9-12,17,19,24-25,29-30H,7-8,13-16,18,20H2,(H,35,38)
InChIKeyROPOVAABRZPUBM-UHFFFAOYSA-N
XLogP5.84
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.70
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(S)-2-(2-(3,5-Difluorophenyl)acetamido)-N-((S)-5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)propanamide
CID 11454028
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanamide
CID 10115684
Deshydroxy LY411575
CID 11476771
N-[(3,5-difluorophenyl)methyl]-2-methyl-N'-(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)propanediamide
CID 11754136
4-(3-cyclohexylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4577258
4-(3-cyclopentylpropanoyl)-7-fluoro-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 5107834
N-[(3,5-difluorophenyl)methyl]-2-methyl-N'-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide
CID 44433888
N-[(3,5-difluorophenyl)methyl]-2-methyl-N'-[(7R)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide
CID 44433889
(2S)-N-[(3,5-difluorophenyl)methyl]-2-methyl-N'-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide
CID 44433891
(2R)-N-[(3,5-difluorophenyl)methyl]-2-methyl-N'-[(7S)-5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl]propanediamide
CID 44433893
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2-oxo-3H-indol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 165140374
4-(3-Cyclohexylpropanoyl)-7-fluoro-5-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one
CID 4449155

Frequently Asked Questions

What is the IUPAC name of N-cyclopropylsulfanyl-4-(7,8-difluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-cyclopropylsulfanyl-4-(7,8-difluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide (CID 145121575) is N-cyclopropylsulfanyl-4-(7,8-difluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-cyclopropylsulfanyl-4-(7,8-difluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-cyclopropylsulfanyl-4-(7,8-difluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide is O=C(NSC1CC1)C1CC(N2CCCCc3cc(F)c(F)cc32)CN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-cyclopropylsulfanyl-4-(7,8-difluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is ROPOVAABRZPUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N3O2S/c33-26-17-23-13-7-8-16-36(28(23)19-27(26)34)24-18-29(31(38)35-40-25-14-15-25)37(20-24)32(39)30(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,9-12,17,19,24-25,29-30H,7-8,13-16,18,20H2,(H,35,38).
What are the key properties of N-cyclopropylsulfanyl-4-(7,8-difluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide?
N-cyclopropylsulfanyl-4-(7,8-difluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 561.70 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropylsulfanyl-4-(7,8-difluoro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 145121575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).