2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-chloro-4-methoxyphenyl)acetamide

C21H20ClN3O3 — CID 98265786

IUPAC2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)[C@H]3CCCC3=Nc3ccccc32)cc1Cl
InChIInChI=1S/C21H20ClN3O3/c1-28-19-10-9-13(11-15(19)22)23-20(26)12-25-18-8-3-2-6-17(18)24-16-7-4-5-14(16)21(25)27/h2-3,6,8-11,14H,4-5,7,12H2,1H3,(H,23,26)/t14-/m0/s1
InChIKeyRVCYMQDPLCINLR-AWEZNQCLSA-N
MW397.86 g/mol
LogP4.21
Rot. Bonds4

About 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-chloro-4-methoxyphenyl)acetamide

2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-chloro-4-methoxyphenyl)acetamide (PubChem CID 98265786) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-chloro-4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
PubChem CID98265786
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)[C@H]3CCCC3=Nc3ccccc32)cc1Cl
InChIInChI=1S/C21H20ClN3O3/c1-28-19-10-9-13(11-15(19)22)23-20(26)12-25-18-8-3-2-6-17(18)24-16-7-4-5-14(16)21(25)27/h2-3,6,8-11,14H,4-5,7,12H2,1H3,(H,23,26)/t14-/m0/s1
InChIKeyRVCYMQDPLCINLR-AWEZNQCLSA-N
XLogP4.21
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 98265829
N-(3-chloro-2-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
CID 53033429
N-(5-chloro-2-methylphenyl)-2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
CID 53033322
2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,5-dimethylphenyl)acetamide
CID 98265921
2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(2,4-difluorophenyl)acetamide
CID 98265872
N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23409470
N-(2-chloro-4-methylphenyl)-2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)acetamide
CID 53033388
2-(7,8-dimethyl-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53060767
N-(3-chloro-4-methoxyphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 5111321
N-(3-chloro-4-methoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 2264838
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(3-chloro-4-methoxyphenyl)acetamide
CID 113201377
N-(3-chloro-4-methoxyphenyl)-2-[4-(methylamino)piperidin-1-yl]acetamide;hydrochloride
CID 119923559

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-chloro-4-methoxyphenyl)acetamide (CID 98265786) is 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-chloro-4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-chloro-4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN2C(=O)[C@H]3CCCC3=Nc3ccccc32)cc1Cl.
What is the InChIKey of 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?
The InChIKey is RVCYMQDPLCINLR-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-28-19-10-9-13(11-15(19)22)23-20(26)12-25-18-8-3-2-6-17(18)24-16-7-4-5-14(16)21(25)27/h2-3,6,8-11,14H,4-5,7,12H2,1H3,(H,23,26)/t14-/m0/s1.
What are the key properties of 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?
2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-chloro-4-methoxyphenyl)acetamide has a molecular weight of 397.86 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-chloro-4-methoxyphenyl)acetamide is sourced from PubChem (CID 98265786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).