1-[3-(dimethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

C30H33N5O3 — CID 23928173

IUPAC1-[3-(dimethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCN(C)c1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIInChI=1S/C30H33N5O3/c1-30(2,3)25(36)19-35-24-17-10-9-16-23(24)26(20-12-7-6-8-13-20)32-27(28(35)37)33-29(38)31-21-14-11-15-22(18-21)34(4)5/h6-18,27H,19H2,1-5H3,(H2,31,33,38)/t27-/m0/s1
InChIKeyFSFFUAFLXQLAQX-MHZLTWQESA-N
MW511.63 g/mol
LogP4.70
Rot. Bonds6

About 1-[3-(dimethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

1-[3-(dimethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (PubChem CID 23928173) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is 1-[3-(dimethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.

Molecular Properties

Compound Name1-[3-(dimethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
PubChem CID23928173
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Name1-[3-(dimethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCN(C)c1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIInChI=1S/C30H33N5O3/c1-30(2,3)25(36)19-35-24-17-10-9-16-23(24)26(20-12-7-6-8-13-20)32-27(28(35)37)33-29(38)31-21-14-11-15-22(18-21)34(4)5/h6-18,27H,19H2,1-5H3,(H2,31,33,38)/t27-/m0/s1
InChIKeyFSFFUAFLXQLAQX-MHZLTWQESA-N
XLogP4.70
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The IUPAC name of 1-[3-(dimethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (CID 23928173) is 1-[3-(dimethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.
What is the SMILES notation for 1-[3-(dimethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The canonical SMILES for 1-[3-(dimethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is CN(C)c1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1.
What is the InChIKey of 1-[3-(dimethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The InChIKey is FSFFUAFLXQLAQX-MHZLTWQESA-N. The full InChI is InChI=1S/C30H33N5O3/c1-30(2,3)25(36)19-35-24-17-10-9-16-23(24)26(20-12-7-6-8-13-20)32-27(28(35)37)33-29(38)31-21-14-11-15-22(18-21)34(4)5/h6-18,27H,19H2,1-5H3,(H2,31,33,38)/t27-/m0/s1.
What are the key properties of 1-[3-(dimethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
1-[3-(dimethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea has a molecular weight of 511.63 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)phenyl]-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is sourced from PubChem (CID 23928173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).