(2S,5S)-2-methyl-5-(4-methylphenyl)-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one

C20H20N2O2 — CID 849751

IUPAC(2S,5S)-2-methyl-5-(4-methylphenyl)-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one
SMILESCc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)O[C@@H](C)C3)cc1
InChIInChI=1S/C20H20N2O2/c1-12-7-9-14(10-8-12)19-18-17(11-13(2)24-20(18)23)21-15-5-3-4-6-16(15)22-19/h3-10,13,19,21-22H,11H2,1-2H3/t13-,19-/m0/s1
InChIKeyAEQTYHLWMVTNJH-DJJJIMSYSA-N
MW320.39 g/mol
LogP4.16
Rot. Bonds1

About (2S,5S)-2-methyl-5-(4-methylphenyl)-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one

(2S,5S)-2-methyl-5-(4-methylphenyl)-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one (PubChem CID 849751) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is (2S,5S)-2-methyl-5-(4-methylphenyl)-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one.

Molecular Properties

Compound Name(2S,5S)-2-methyl-5-(4-methylphenyl)-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one
PubChem CID849751
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name(2S,5S)-2-methyl-5-(4-methylphenyl)-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one
SMILESCc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)O[C@@H](C)C3)cc1
InChIInChI=1S/C20H20N2O2/c1-12-7-9-14(10-8-12)19-18-17(11-13(2)24-20(18)23)21-15-5-3-4-6-16(15)22-19/h3-10,13,19,21-22H,11H2,1-2H3/t13-,19-/m0/s1
InChIKeyAEQTYHLWMVTNJH-DJJJIMSYSA-N
XLogP4.16
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 4234759
N-[4-[9-(4-methylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl]acetamide
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(6R,9R)-6-(3-hydroxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-methyl-5-(4-methylphenyl)-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one?
The IUPAC name of (2S,5S)-2-methyl-5-(4-methylphenyl)-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one (CID 849751) is (2S,5S)-2-methyl-5-(4-methylphenyl)-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one.
What is the SMILES notation for (2S,5S)-2-methyl-5-(4-methylphenyl)-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one?
The canonical SMILES for (2S,5S)-2-methyl-5-(4-methylphenyl)-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one is Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)O[C@@H](C)C3)cc1.
What is the InChIKey of (2S,5S)-2-methyl-5-(4-methylphenyl)-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one?
The InChIKey is AEQTYHLWMVTNJH-DJJJIMSYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-12-7-9-14(10-8-12)19-18-17(11-13(2)24-20(18)23)21-15-5-3-4-6-16(15)22-19/h3-10,13,19,21-22H,11H2,1-2H3/t13-,19-/m0/s1.
What are the key properties of (2S,5S)-2-methyl-5-(4-methylphenyl)-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one?
(2S,5S)-2-methyl-5-(4-methylphenyl)-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one has a molecular weight of 320.39 g/mol, XLogP of 4.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-methyl-5-(4-methylphenyl)-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one is sourced from PubChem (CID 849751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).