N-[(3S,4S)-1-[(7-chloro-2-oxochromen-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide

C29H30ClF3N4O7S — CID 90082448

IUPACN-[(3S,4S)-1-[(7-chloro-2-oxochromen-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide
SMILESCN[C@@H](C)CN(C(=O)C(F)(F)F)[C@@H]1C(=O)N(Cc2cc(=O)oc3cc(Cl)ccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C
InChIInChI=1S/C29H30ClF3N4O7S/c1-16(34-3)13-36(28(41)29(31,32)33)26-17(2)37(24(38)15-45(4,42)43)22-8-6-5-7-21(22)35(27(26)40)14-18-11-25(39)44-23-12-19(30)9-10-20(18)23/h5-12,16-17,26,34H,13-15H2,1-4H3/t16-,17-,26-/m0/s1
InChIKeyFTABAUUGCYQTQI-FXFTYNISSA-N
MW671.09 g/mol
LogP3.13
Rot. Bonds8

About N-[(3S,4S)-1-[(7-chloro-2-oxochromen-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide

N-[(3S,4S)-1-[(7-chloro-2-oxochromen-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide (PubChem CID 90082448) has the molecular formula C29H30ClF3N4O7S and a molecular weight of 671.09 g/mol. Its IUPAC name is N-[(3S,4S)-1-[(7-chloro-2-oxochromen-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-[(7-chloro-2-oxochromen-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide
PubChem CID90082448
Molecular FormulaC29H30ClF3N4O7S
Molecular Weight671.09 g/mol
Exact Mass670.15
IUPAC NameN-[(3S,4S)-1-[(7-chloro-2-oxochromen-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide
SMILESCN[C@@H](C)CN(C(=O)C(F)(F)F)[C@@H]1C(=O)N(Cc2cc(=O)oc3cc(Cl)ccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C
InChIInChI=1S/C29H30ClF3N4O7S/c1-16(34-3)13-36(28(41)29(31,32)33)26-17(2)37(24(38)15-45(4,42)43)22-8-6-5-7-21(22)35(27(26)40)14-18-11-25(39)44-23-12-19(30)9-10-20(18)23/h5-12,16-17,26,34H,13-15H2,1-4H3/t16-,17-,26-/m0/s1
InChIKeyFTABAUUGCYQTQI-FXFTYNISSA-N
XLogP3.13
TPSA137.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.09
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-[(7-chloro-2-oxochromen-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide?
The IUPAC name of N-[(3S,4S)-1-[(7-chloro-2-oxochromen-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide (CID 90082448) is N-[(3S,4S)-1-[(7-chloro-2-oxochromen-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide.
What is the SMILES notation for N-[(3S,4S)-1-[(7-chloro-2-oxochromen-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide?
The canonical SMILES for N-[(3S,4S)-1-[(7-chloro-2-oxochromen-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide is CN[C@@H](C)CN(C(=O)C(F)(F)F)[C@@H]1C(=O)N(Cc2cc(=O)oc3cc(Cl)ccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C.
What is the InChIKey of N-[(3S,4S)-1-[(7-chloro-2-oxochromen-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide?
The InChIKey is FTABAUUGCYQTQI-FXFTYNISSA-N. The full InChI is InChI=1S/C29H30ClF3N4O7S/c1-16(34-3)13-36(28(41)29(31,32)33)26-17(2)37(24(38)15-45(4,42)43)22-8-6-5-7-21(22)35(27(26)40)14-18-11-25(39)44-23-12-19(30)9-10-20(18)23/h5-12,16-17,26,34H,13-15H2,1-4H3/t16-,17-,26-/m0/s1.
What are the key properties of N-[(3S,4S)-1-[(7-chloro-2-oxochromen-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide?
N-[(3S,4S)-1-[(7-chloro-2-oxochromen-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide has a molecular weight of 671.09 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-[(7-chloro-2-oxochromen-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide is sourced from PubChem (CID 90082448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).