N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide

C36H33BrF6N4O6 — CID 118076883

IUPACN-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]-2,3-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]1CN(C(=O)c2ccc(C(O)(O)C(F)(F)F)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
InChIInChI=1S/C36H33BrF6N4O6/c1-20(44-2)17-47(33(50)35(38,39)40)29-19-46(31(48)21-8-11-23(12-9-21)34(51,52)36(41,42)43)28-7-5-4-6-27(28)45(32(29)49)18-26-25-14-13-24(37)16-22(25)10-15-30(26)53-3/h4-16,20,29,44,51-52H,17-19H2,1-3H3/t20-,29-/m0/s1
InChIKeyVPPCWEMMNZTZKU-WRONEBCDSA-N
MW811.57 g/mol
LogP5.87
Rot. Bonds9

About N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide

N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide (PubChem CID 118076883) has the molecular formula C36H33BrF6N4O6 and a molecular weight of 811.57 g/mol. Its IUPAC name is N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide.

Molecular Properties

Compound NameN-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide
PubChem CID118076883
Molecular FormulaC36H33BrF6N4O6
Molecular Weight811.57 g/mol
Exact Mass810.15
IUPAC NameN-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]-2,3-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]1CN(C(=O)c2ccc(C(O)(O)C(F)(F)F)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
InChIInChI=1S/C36H33BrF6N4O6/c1-20(44-2)17-47(33(50)35(38,39)40)29-19-46(31(48)21-8-11-23(12-9-21)34(51,52)36(41,42)43)28-7-5-4-6-27(28)45(32(29)49)18-26-25-14-13-24(37)16-22(25)10-15-30(26)53-3/h4-16,20,29,44,51-52H,17-19H2,1-3H3/t20-,29-/m0/s1
InChIKeyVPPCWEMMNZTZKU-WRONEBCDSA-N
XLogP5.87
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.57
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide?
The IUPAC name of N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide (CID 118076883) is N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide.
What is the SMILES notation for N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide?
The canonical SMILES for N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]-2,3-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]1CN(C(=O)c2ccc(C(O)(O)C(F)(F)F)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.
What is the InChIKey of N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide?
The InChIKey is VPPCWEMMNZTZKU-WRONEBCDSA-N. The full InChI is InChI=1S/C36H33BrF6N4O6/c1-20(44-2)17-47(33(50)35(38,39)40)29-19-46(31(48)21-8-11-23(12-9-21)34(51,52)36(41,42)43)28-7-5-4-6-27(28)45(32(29)49)18-26-25-14-13-24(37)16-22(25)10-15-30(26)53-3/h4-16,20,29,44,51-52H,17-19H2,1-3H3/t20-,29-/m0/s1.
What are the key properties of N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide?
N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide has a molecular weight of 811.57 g/mol, XLogP of 5.87, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2,2,2-trifluoro-N-[(2S)-2-(methylamino)propyl]acetamide is sourced from PubChem (CID 118076883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).