(3S)-4-methyl-3-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepine

C16H18N2 — CID 90910840

IUPAC(3S)-4-methyl-3-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepine
SMILESCN1Cc2ccccc2NC[C@@H]1c1ccccc1
InChIInChI=1S/C16H18N2/c1-18-12-14-9-5-6-10-15(14)17-11-16(18)13-7-3-2-4-8-13/h2-10,16-17H,11-12H2,1H3/t16-/m1/s1
InChIKeyVLKDWNFAVNTNBQ-MRXNPFEDSA-N
MW238.33 g/mol
LogP3.29
Rot. Bonds1

About (3S)-4-methyl-3-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepine

(3S)-4-methyl-3-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepine (PubChem CID 90910840) has the molecular formula C16H18N2 and a molecular weight of 238.33 g/mol. Its IUPAC name is (3S)-4-methyl-3-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name(3S)-4-methyl-3-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepine
PubChem CID90910840
Molecular FormulaC16H18N2
Molecular Weight238.33 g/mol
Exact Mass238.15
IUPAC Name(3S)-4-methyl-3-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepine
SMILESCN1Cc2ccccc2NC[C@@H]1c1ccccc1
InChIInChI=1S/C16H18N2/c1-18-12-14-9-5-6-10-15(14)17-11-16(18)13-7-3-2-4-8-13/h2-10,16-17H,11-12H2,1H3/t16-/m1/s1
InChIKeyVLKDWNFAVNTNBQ-MRXNPFEDSA-N
XLogP3.29
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-3-phenyl-7-pyridin-3-yl-1,2,3,5-tetrahydro-1,4-benzodiazepine
CID 90761697
6-(4-methyl-3-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-7-yl)pyridin-2-amine
CID 90776088
1-methyl-2-phenylazetidine
CID 576373
(3R)-3-phenyl-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 125481085
1,4,7-trimethyl-2,5,8,11-tetraphenyl-1,4,7,10-tetrazacyclododecane
CID 139759933
3-methyl-1,2,3,5-tetrahydro-4,1-benzoxazepine
CID 101113946
3-(1-methylpiperidin-4-yl)-1,2,3,4-tetrahydroquinoline
CID 118462093
1,3-dimethyl-2-phenyl-2,4-dihydroquinazoline
CID 102219318
(3S)-N-methyl-1,2,3,4-tetrahydroquinolin-3-amine
CID 96558902
5-ethyl-1,5-dimethyl-2-phenylpiperazine
CID 64849289
3-(4-phenylphenyl)-1,2,3,4-tetrahydroquinoline
CID 101408194
2-methyl-3-phenyl-3,4-dihydroisoquinolin-1-one
CID 10609923

Frequently Asked Questions

What is the IUPAC name of (3S)-4-methyl-3-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of (3S)-4-methyl-3-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepine (CID 90910840) is (3S)-4-methyl-3-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for (3S)-4-methyl-3-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for (3S)-4-methyl-3-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepine is CN1Cc2ccccc2NC[C@@H]1c1ccccc1.
What is the InChIKey of (3S)-4-methyl-3-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is VLKDWNFAVNTNBQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H18N2/c1-18-12-14-9-5-6-10-15(14)17-11-16(18)13-7-3-2-4-8-13/h2-10,16-17H,11-12H2,1H3/t16-/m1/s1.
What are the key properties of (3S)-4-methyl-3-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepine?
(3S)-4-methyl-3-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 238.33 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methyl-3-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 90910840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).