N-(2-chlorophenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide

C27H26ClN3O3 — CID 41090369

IUPACN-(2-chlorophenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1Cl)[C@H]2c1ccco1
InChIInChI=1S/C27H26ClN3O3/c1-27(2)14-20-25(22(32)15-27)26(23-12-7-13-34-23)31(21-11-6-5-10-19(21)29-20)16-24(33)30-18-9-4-3-8-17(18)28/h3-13,26,29H,14-16H2,1-2H3,(H,30,33)/t26-/m0/s1
InChIKeyPIZJJMDPLGFPRX-SANMLTNESA-N
MW475.98 g/mol
LogP6.19
Rot. Bonds4

About N-(2-chlorophenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide

N-(2-chlorophenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide (PubChem CID 41090369) has the molecular formula C27H26ClN3O3 and a molecular weight of 475.98 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
PubChem CID41090369
Molecular FormulaC27H26ClN3O3
Molecular Weight475.98 g/mol
Exact Mass475.17
IUPAC NameN-(2-chlorophenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1Cl)[C@H]2c1ccco1
InChIInChI=1S/C27H26ClN3O3/c1-27(2)14-20-25(22(32)15-27)26(23-12-7-13-34-23)31(21-11-6-5-10-19(21)29-20)16-24(33)30-18-9-4-3-8-17(18)28/h3-13,26,29H,14-16H2,1-2H3,(H,30,33)/t26-/m0/s1
InChIKeyPIZJJMDPLGFPRX-SANMLTNESA-N
XLogP6.19
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.98
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(2-chlorophenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide with MolForge

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Related Compounds

N-(2-chlorophenyl)-2-[(6S)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 41090370
2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-phenylacetamide
CID 17171527
N-(3,4-dimethylphenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 28914157
2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(3-methoxypropyl)acetamide
CID 26182010
2-[(6S)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 26182006
ethyl 2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate
CID 7709988
2-[(6S)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 41090366
N-(1,3-benzodioxol-5-ylmethyl)-2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 19056491
2-[6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 19056494
2-[(6S)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
CID 41090232
5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-6-(furan-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19056518
(6R)-6-(furan-2-yl)-5-(2-hydroxyacetyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41026769

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide (CID 41090369) is N-(2-chlorophenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1ccccc1Cl)[C@H]2c1ccco1.
What is the InChIKey of N-(2-chlorophenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?
The InChIKey is PIZJJMDPLGFPRX-SANMLTNESA-N. The full InChI is InChI=1S/C27H26ClN3O3/c1-27(2)14-20-25(22(32)15-27)26(23-12-7-13-34-23)31(21-11-6-5-10-19(21)29-20)16-24(33)30-18-9-4-3-8-17(18)28/h3-13,26,29H,14-16H2,1-2H3,(H,30,33)/t26-/m0/s1.
What are the key properties of N-(2-chlorophenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?
N-(2-chlorophenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide has a molecular weight of 475.98 g/mol, XLogP of 6.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide is sourced from PubChem (CID 41090369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).