N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C19H26N2O2 — CID 119310383

IUPACN-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESO=C(NC1CCCOc2ccccc21)C1CC2CCCCC2N1
InChIInChI=1S/C19H26N2O2/c22-19(17-12-13-6-1-3-8-15(13)20-17)21-16-9-5-11-23-18-10-4-2-7-14(16)18/h2,4,7,10,13,15-17,20H,1,3,5-6,8-9,11-12H2,(H,21,22)
InChIKeyUBGPEXZTPRPCRF-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.94
Rot. Bonds2

About N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 119310383) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID119310383
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC NameN-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESO=C(NC1CCCOc2ccccc21)C1CC2CCCCC2N1
InChIInChI=1S/C19H26N2O2/c22-19(17-12-13-6-1-3-8-15(13)20-17)21-16-9-5-11-23-18-10-4-2-7-14(16)18/h2,4,7,10,13,15-17,20H,1,3,5-6,8-9,11-12H2,(H,21,22)
InChIKeyUBGPEXZTPRPCRF-UHFFFAOYSA-N
XLogP2.94
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide with MolForge

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Related Compounds

N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)cyclohexanecarboxamide
CID 110471677
(2S)-N-(3,4-dihydro-2H-chromen-4-yl)piperidine-2-carboxamide;hydrochloride
CID 119685148
2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidine-3-carboxamide
CID 126827942
(4aR,8aR)-3-oxo-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
CID 100630795
6-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidine-3-carboxamide
CID 71880749
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119274625
2-bromo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
CID 19694270
N-cyclopropyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24711712
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119266199
N-(3,4-dihydro-2H-chromen-4-yl)-1,3-thiazolidine-4-carboxamide
CID 43709570
N-(3,4-dihydro-2H-chromen-4-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102891199
1-methoxy-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidine-4-carboxamide
CID 126839799

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 119310383) is N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is O=C(NC1CCCOc2ccccc21)C1CC2CCCCC2N1.
What is the InChIKey of N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is UBGPEXZTPRPCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c22-19(17-12-13-6-1-3-8-15(13)20-17)21-16-9-5-11-23-18-10-4-2-7-14(16)18/h2,4,7,10,13,15-17,20H,1,3,5-6,8-9,11-12H2,(H,21,22).
What are the key properties of N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 314.43 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 119310383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).