2-(4-methylphenyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C19H18N2O — CID 21034366

IUPAC2-(4-methylphenyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCc1ccc(-c2ccc3c(c2)C(=O)N2CCCC2C=N3)cc1
InChIInChI=1S/C19H18N2O/c1-13-4-6-14(7-5-13)15-8-9-18-17(11-15)19(22)21-10-2-3-16(21)12-20-18/h4-9,11-12,16H,2-3,10H2,1H3
InChIKeyNFUYAUULMCMSSE-UHFFFAOYSA-N
MW290.37 g/mol
LogP3.98
Rot. Bonds1

About 2-(4-methylphenyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

2-(4-methylphenyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 21034366) has the molecular formula C19H18N2O and a molecular weight of 290.37 g/mol. Its IUPAC name is 2-(4-methylphenyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID21034366
Molecular FormulaC19H18N2O
Molecular Weight290.37 g/mol
Exact Mass290.14
IUPAC Name2-(4-methylphenyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCc1ccc(-c2ccc3c(c2)C(=O)N2CCCC2C=N3)cc1
InChIInChI=1S/C19H18N2O/c1-13-4-6-14(7-5-13)15-8-9-18-17(11-15)19(22)21-10-2-3-16(21)12-20-18/h4-9,11-12,16H,2-3,10H2,1H3
InChIKeyNFUYAUULMCMSSE-UHFFFAOYSA-N
XLogP3.98
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of 2-(4-methylphenyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 21034366) is 2-(4-methylphenyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for 2-(4-methylphenyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for 2-(4-methylphenyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is Cc1ccc(-c2ccc3c(c2)C(=O)N2CCCC2C=N3)cc1.
What is the InChIKey of 2-(4-methylphenyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is NFUYAUULMCMSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O/c1-13-4-6-14(7-5-13)15-8-9-18-17(11-15)19(22)21-10-2-3-16(21)12-20-18/h4-9,11-12,16H,2-3,10H2,1H3.
What are the key properties of 2-(4-methylphenyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
2-(4-methylphenyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 290.37 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 21034366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).