(5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-2-yl) N-heptylcarbamate

C21H33N3O2 — CID 177256153

IUPAC(5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-2-yl) N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCCC1CN2C
InChIInChI=1S/C21H33N3O2/c1-3-4-5-6-7-12-22-21(25)26-19-10-11-20-17(14-19)15-24-13-8-9-18(24)16-23(20)2/h10-11,14,18H,3-9,12-13,15-16H2,1-2H3,(H,22,25)
InChIKeyFGHLTEARVUTWCN-UHFFFAOYSA-N
MW359.51 g/mol
LogP4.16
Rot. Bonds7

About (5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-2-yl) N-heptylcarbamate

(5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-2-yl) N-heptylcarbamate (PubChem CID 177256153) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is (5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-2-yl) N-heptylcarbamate.

Molecular Properties

Compound Name(5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-2-yl) N-heptylcarbamate
PubChem CID177256153
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name(5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-2-yl) N-heptylcarbamate
SMILESCCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCCC1CN2C
InChIInChI=1S/C21H33N3O2/c1-3-4-5-6-7-12-22-21(25)26-19-10-11-20-17(14-19)15-24-13-8-9-18(24)16-23(20)2/h10-11,14,18H,3-9,12-13,15-16H2,1-2H3,(H,22,25)
InChIKeyFGHLTEARVUTWCN-UHFFFAOYSA-N
XLogP4.16
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-2-yl) N-heptylcarbamate?
The IUPAC name of (5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-2-yl) N-heptylcarbamate (CID 177256153) is (5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-2-yl) N-heptylcarbamate.
What is the SMILES notation for (5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-2-yl) N-heptylcarbamate?
The canonical SMILES for (5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-2-yl) N-heptylcarbamate is CCCCCCCNC(=O)Oc1ccc2c(c1)CN1CCCC1CN2C.
What is the InChIKey of (5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-2-yl) N-heptylcarbamate?
The InChIKey is FGHLTEARVUTWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-3-4-5-6-7-12-22-21(25)26-19-10-11-20-17(14-19)15-24-13-8-9-18(24)16-23(20)2/h10-11,14,18H,3-9,12-13,15-16H2,1-2H3,(H,22,25).
What are the key properties of (5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-2-yl) N-heptylcarbamate?
(5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-2-yl) N-heptylcarbamate has a molecular weight of 359.51 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-2-yl) N-heptylcarbamate is sourced from PubChem (CID 177256153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).