(5R)-7-methyl-4-(4-morpholin-4-ylsulfonylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C27H27N3O5S — CID 6991457

IUPAC(5R)-7-methyl-4-(4-morpholin-4-ylsulfonylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)CC(=O)N2
InChIInChI=1S/C27H27N3O5S/c1-19-7-12-24-23(17-19)26(20-5-3-2-4-6-20)30(18-25(31)28-24)27(32)21-8-10-22(11-9-21)36(33,34)29-13-15-35-16-14-29/h2-12,17,26H,13-16,18H2,1H3,(H,28,31)/t26-/m1/s1
InChIKeyIEMPJWONKFNOJB-AREMUKBSSA-N
MW505.60 g/mol
LogP3.20
Rot. Bonds4

About (5R)-7-methyl-4-(4-morpholin-4-ylsulfonylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

(5R)-7-methyl-4-(4-morpholin-4-ylsulfonylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 6991457) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is (5R)-7-methyl-4-(4-morpholin-4-ylsulfonylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5R)-7-methyl-4-(4-morpholin-4-ylsulfonylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID6991457
Molecular FormulaC27H27N3O5S
Molecular Weight505.60 g/mol
Exact Mass505.17
IUPAC Name(5R)-7-methyl-4-(4-morpholin-4-ylsulfonylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)CC(=O)N2
InChIInChI=1S/C27H27N3O5S/c1-19-7-12-24-23(17-19)26(20-5-3-2-4-6-20)30(18-25(31)28-24)27(32)21-8-10-22(11-9-21)36(33,34)29-13-15-35-16-14-29/h2-12,17,26H,13-16,18H2,1H3,(H,28,31)/t26-/m1/s1
InChIKeyIEMPJWONKFNOJB-AREMUKBSSA-N
XLogP3.20
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-7-methyl-4-(4-morpholin-4-ylsulfonylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5R)-7-methyl-4-(4-morpholin-4-ylsulfonylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 6991457) is (5R)-7-methyl-4-(4-morpholin-4-ylsulfonylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5R)-7-methyl-4-(4-morpholin-4-ylsulfonylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5R)-7-methyl-4-(4-morpholin-4-ylsulfonylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is Cc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)CC(=O)N2.
What is the InChIKey of (5R)-7-methyl-4-(4-morpholin-4-ylsulfonylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is IEMPJWONKFNOJB-AREMUKBSSA-N. The full InChI is InChI=1S/C27H27N3O5S/c1-19-7-12-24-23(17-19)26(20-5-3-2-4-6-20)30(18-25(31)28-24)27(32)21-8-10-22(11-9-21)36(33,34)29-13-15-35-16-14-29/h2-12,17,26H,13-16,18H2,1H3,(H,28,31)/t26-/m1/s1.
What are the key properties of (5R)-7-methyl-4-(4-morpholin-4-ylsulfonylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5R)-7-methyl-4-(4-morpholin-4-ylsulfonylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 505.60 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-methyl-4-(4-morpholin-4-ylsulfonylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 6991457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).