methyl (2Z)-2-[(6aS)-12-oxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-6-ylidene]acetate

C16H18N2O3 — CID 132551642

IUPACmethyl (2Z)-2-[(6aS)-12-oxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-6-ylidene]acetate
SMILESCOC(=O)/C=C1\Nc2ccccc2C(=O)N2CCCC[C@@H]12
InChIInChI=1S/C16H18N2O3/c1-21-15(19)10-13-14-8-4-5-9-18(14)16(20)11-6-2-3-7-12(11)17-13/h2-3,6-7,10,14,17H,4-5,8-9H2,1H3/b13-10-/t14-/m0/s1
InChIKeySYIHXAHHOQFPSO-ZVHGMHCTSA-N
MW286.33 g/mol
LogP2.16
Rot. Bonds1

About methyl (2Z)-2-[(6aS)-12-oxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-6-ylidene]acetate

methyl (2Z)-2-[(6aS)-12-oxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-6-ylidene]acetate (PubChem CID 132551642) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl (2Z)-2-[(6aS)-12-oxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-6-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(6aS)-12-oxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-6-ylidene]acetate
PubChem CID132551642
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Namemethyl (2Z)-2-[(6aS)-12-oxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-6-ylidene]acetate
SMILESCOC(=O)/C=C1\Nc2ccccc2C(=O)N2CCCC[C@@H]12
InChIInChI=1S/C16H18N2O3/c1-21-15(19)10-13-14-8-4-5-9-18(14)16(20)11-6-2-3-7-12(11)17-13/h2-3,6-7,10,14,17H,4-5,8-9H2,1H3/b13-10-/t14-/m0/s1
InChIKeySYIHXAHHOQFPSO-ZVHGMHCTSA-N
XLogP2.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2Z)-2-[(6aS)-12-oxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-6-ylidene]acetate with MolForge

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Related Compounds

3-Benzyl-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 15649435
U 17660
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4-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
CID 3725575
Cyclopeptine
CID 179574
Dehydrocyclopeptine
CID 15649436
N-[2-(azepane-1-carbonyl)phenyl]-4-fluorobenzamide
CID 579553
5H-DIBENZO(b,e)(1,4)DIAZEPIN-11-ONE, 10,11-DIHYDRO-10-(2-(DIMETHYLAMINO)ETHYL)-
CID 25734
3,4-Dihydro-7-fluoro-4-methyl-1H-1,4-benzodiazepine-2,5-dione
CID 658990
(4R)-N-benzyl-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide
CID 127053005
(3S)-3-benzyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 1502067
Ethyl 4-{[2-(acetylamino)phenyl]carbonyl}piperazine-1-carboxylate
CID 742027
N-(2-(azepane-1-carbonyl)phenyl)-4-methylbenzamide
CID 1842616

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(6aS)-12-oxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-6-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(6aS)-12-oxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-6-ylidene]acetate (CID 132551642) is methyl (2Z)-2-[(6aS)-12-oxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-6-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(6aS)-12-oxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-6-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(6aS)-12-oxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-6-ylidene]acetate is COC(=O)/C=C1\Nc2ccccc2C(=O)N2CCCC[C@@H]12.
What is the InChIKey of methyl (2Z)-2-[(6aS)-12-oxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-6-ylidene]acetate?
The InChIKey is SYIHXAHHOQFPSO-ZVHGMHCTSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-21-15(19)10-13-14-8-4-5-9-18(14)16(20)11-6-2-3-7-12(11)17-13/h2-3,6-7,10,14,17H,4-5,8-9H2,1H3/b13-10-/t14-/m0/s1.
What are the key properties of methyl (2Z)-2-[(6aS)-12-oxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-6-ylidene]acetate?
methyl (2Z)-2-[(6aS)-12-oxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-6-ylidene]acetate has a molecular weight of 286.33 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(6aS)-12-oxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-6-ylidene]acetate is sourced from PubChem (CID 132551642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).