methyl 4-[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]cyclohexane-1-carboxylate

C20H28N2O3 — CID 99819740

IUPACmethyl 4-[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)N2c3ccccc3N(C)CC[C@@H]2C)CC1
InChIInChI=1S/C20H28N2O3/c1-14-12-13-21(2)17-6-4-5-7-18(17)22(14)19(23)15-8-10-16(11-9-15)20(24)25-3/h4-7,14-16H,8-13H2,1-3H3/t14-,15?,16?/m0/s1
InChIKeySBGJLESPDPFDRI-FHERZECASA-N
MW344.46 g/mol
LogP3.23
Rot. Bonds2

About methyl 4-[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]cyclohexane-1-carboxylate

methyl 4-[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]cyclohexane-1-carboxylate (PubChem CID 99819740) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is methyl 4-[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]cyclohexane-1-carboxylate
PubChem CID99819740
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Namemethyl 4-[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)N2c3ccccc3N(C)CC[C@@H]2C)CC1
InChIInChI=1S/C20H28N2O3/c1-14-12-13-21(2)17-6-4-5-7-18(17)22(14)19(23)15-8-10-16(11-9-15)20(24)25-3/h4-7,14-16H,8-13H2,1-3H3/t14-,15?,16?/m0/s1
InChIKeySBGJLESPDPFDRI-FHERZECASA-N
XLogP3.23
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]cyclohexane-1-carboxylate (CID 99819740) is methyl 4-[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(C(=O)N2c3ccccc3N(C)CC[C@@H]2C)CC1.
What is the InChIKey of methyl 4-[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]cyclohexane-1-carboxylate?
The InChIKey is SBGJLESPDPFDRI-FHERZECASA-N. The full InChI is InChI=1S/C20H28N2O3/c1-14-12-13-21(2)17-6-4-5-7-18(17)22(14)19(23)15-8-10-16(11-9-15)20(24)25-3/h4-7,14-16H,8-13H2,1-3H3/t14-,15?,16?/m0/s1.
What are the key properties of methyl 4-[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]cyclohexane-1-carboxylate?
methyl 4-[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]cyclohexane-1-carboxylate has a molecular weight of 344.46 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4S)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepine-5-carbonyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 99819740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).