N-cyclopropylsulfanyl-1-(2,2-diphenylacetyl)-4-(8-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyrrolidine-2-carboxamide

C31H32FN3O3S — CID 145121573

IUPACN-cyclopropylsulfanyl-1-(2,2-diphenylacetyl)-4-(8-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyrrolidine-2-carboxamide
SMILESO=C(NSC1CC1)C1CC(N2CCCOc3cc(F)ccc32)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H32FN3O3S/c32-23-12-15-26-28(18-23)38-17-7-16-34(26)24-19-27(30(36)33-39-25-13-14-25)35(20-24)31(37)29(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-12,15,18,24-25,27,29H,7,13-14,16-17,19-20H2,(H,33,36)
InChIKeyVCWTZMHXWIPDMT-UHFFFAOYSA-N
MW545.68 g/mol
LogP5.14
Rot. Bonds7

About N-cyclopropylsulfanyl-1-(2,2-diphenylacetyl)-4-(8-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyrrolidine-2-carboxamide

N-cyclopropylsulfanyl-1-(2,2-diphenylacetyl)-4-(8-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyrrolidine-2-carboxamide (PubChem CID 145121573) has the molecular formula C31H32FN3O3S and a molecular weight of 545.68 g/mol. Its IUPAC name is N-cyclopropylsulfanyl-1-(2,2-diphenylacetyl)-4-(8-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropylsulfanyl-1-(2,2-diphenylacetyl)-4-(8-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyrrolidine-2-carboxamide
PubChem CID145121573
Molecular FormulaC31H32FN3O3S
Molecular Weight545.68 g/mol
Exact Mass545.21
IUPAC NameN-cyclopropylsulfanyl-1-(2,2-diphenylacetyl)-4-(8-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyrrolidine-2-carboxamide
SMILESO=C(NSC1CC1)C1CC(N2CCCOc3cc(F)ccc32)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H32FN3O3S/c32-23-12-15-26-28(18-23)38-17-7-16-34(26)24-19-27(30(36)33-39-25-13-14-25)35(20-24)31(37)29(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-12,15,18,24-25,27,29H,7,13-14,16-17,19-20H2,(H,33,36)
InChIKeyVCWTZMHXWIPDMT-UHFFFAOYSA-N
XLogP5.14
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropylsulfanyl-1-(2,2-diphenylacetyl)-4-(8-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of N-cyclopropylsulfanyl-1-(2,2-diphenylacetyl)-4-(8-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyrrolidine-2-carboxamide (CID 145121573) is N-cyclopropylsulfanyl-1-(2,2-diphenylacetyl)-4-(8-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-cyclopropylsulfanyl-1-(2,2-diphenylacetyl)-4-(8-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-cyclopropylsulfanyl-1-(2,2-diphenylacetyl)-4-(8-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyrrolidine-2-carboxamide is O=C(NSC1CC1)C1CC(N2CCCOc3cc(F)ccc32)CN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-cyclopropylsulfanyl-1-(2,2-diphenylacetyl)-4-(8-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is VCWTZMHXWIPDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O3S/c32-23-12-15-26-28(18-23)38-17-7-16-34(26)24-19-27(30(36)33-39-25-13-14-25)35(20-24)31(37)29(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-12,15,18,24-25,27,29H,7,13-14,16-17,19-20H2,(H,33,36).
What are the key properties of N-cyclopropylsulfanyl-1-(2,2-diphenylacetyl)-4-(8-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyrrolidine-2-carboxamide?
N-cyclopropylsulfanyl-1-(2,2-diphenylacetyl)-4-(8-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 545.68 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropylsulfanyl-1-(2,2-diphenylacetyl)-4-(8-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 145121573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).