2-[3-butan-2-yl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(oxolan-2-ylmethyl)acetamide

C26H29Cl2N3O3 — CID 15994491

IUPAC2-[3-butan-2-yl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCCC(C)C1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(CC(=O)NCC2CCCO2)C1=O
InChIInChI=1S/C26H29Cl2N3O3/c1-3-16(2)24-26(33)31(15-23(32)29-14-18-7-6-12-34-18)22-11-10-17(27)13-20(22)25(30-24)19-8-4-5-9-21(19)28/h4-5,8-11,13,16,18,24H,3,6-7,12,14-15H2,1-2H3,(H,29,32)
InChIKeyCKYZGJYUJPYCST-UHFFFAOYSA-N
MW502.44 g/mol
LogP4.89
Rot. Bonds7

About 2-[3-butan-2-yl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(oxolan-2-ylmethyl)acetamide

2-[3-butan-2-yl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 15994491) has the molecular formula C26H29Cl2N3O3 and a molecular weight of 502.44 g/mol. Its IUPAC name is 2-[3-butan-2-yl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-butan-2-yl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID15994491
Molecular FormulaC26H29Cl2N3O3
Molecular Weight502.44 g/mol
Exact Mass501.16
IUPAC Name2-[3-butan-2-yl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCCC(C)C1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(CC(=O)NCC2CCCO2)C1=O
InChIInChI=1S/C26H29Cl2N3O3/c1-3-16(2)24-26(33)31(15-23(32)29-14-18-7-6-12-34-18)22-11-10-17(27)13-20(22)25(30-24)19-8-4-5-9-21(19)28/h4-5,8-11,13,16,18,24H,3,6-7,12,14-15H2,1-2H3,(H,29,32)
InChIKeyCKYZGJYUJPYCST-UHFFFAOYSA-N
XLogP4.89
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-butan-2-yl-7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 4076202
2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7236802
2-[(2R)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 6542601
2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 3155043
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 59714318
N'-(2,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943767
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 668841
2-[3-(4-chlorophenyl)-4-methoxy-6-oxopyridazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 97458821
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]-methylamino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 51934800
2-[2-(2,4-dichlorophenyl)ethylamino]-N-(oxolan-2-ylmethyl)acetamide
CID 108994371
2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 46276063
3-(4-chlorophenyl)-4-methyl-N-(oxolan-2-ylmethyl)pentanamide
CID 110297555

Frequently Asked Questions

What is the IUPAC name of 2-[3-butan-2-yl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-butan-2-yl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 15994491) is 2-[3-butan-2-yl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-butan-2-yl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-butan-2-yl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(oxolan-2-ylmethyl)acetamide is CCC(C)C1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(CC(=O)NCC2CCCO2)C1=O.
What is the InChIKey of 2-[3-butan-2-yl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is CKYZGJYUJPYCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N3O3/c1-3-16(2)24-26(33)31(15-23(32)29-14-18-7-6-12-34-18)22-11-10-17(27)13-20(22)25(30-24)19-8-4-5-9-21(19)28/h4-5,8-11,13,16,18,24H,3,6-7,12,14-15H2,1-2H3,(H,29,32).
What are the key properties of 2-[3-butan-2-yl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
2-[3-butan-2-yl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 502.44 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-butan-2-yl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 15994491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).