N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide

C23H28N2O4 — CID 51499107

IUPACN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide
SMILESCCC[C@@H](NC(=O)c1cc2c([nH]c1=O)CCCCC2)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H28N2O4/c1-2-6-18(16-9-10-20-21(14-16)29-12-11-28-20)24-22(26)17-13-15-7-4-3-5-8-19(15)25-23(17)27/h9-10,13-14,18H,2-8,11-12H2,1H3,(H,24,26)(H,25,27)/t18-/m1/s1
InChIKeyTTYIHHWWKBEAKF-GOSISDBHSA-N
MW396.49 g/mol
LogP3.69
Rot. Bonds5

About N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide (PubChem CID 51499107) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide
PubChem CID51499107
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide
SMILESCCC[C@@H](NC(=O)c1cc2c([nH]c1=O)CCCCC2)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H28N2O4/c1-2-6-18(16-9-10-20-21(14-16)29-12-11-28-20)24-22(26)17-13-15-7-4-3-5-8-19(15)25-23(17)27/h9-10,13-14,18H,2-8,11-12H2,1H3,(H,24,26)(H,25,27)/t18-/m1/s1
InChIKeyTTYIHHWWKBEAKF-GOSISDBHSA-N
XLogP3.69
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide with MolForge

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Related Compounds

6-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56728794
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 66502657
N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide
CID 51497914
5-acetyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]thiophene-3-carboxamide
CID 16677420
(2S,3S)-3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]pentanoic acid
CID 119194079
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 154748320
6-bromo-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56728788
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-methyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 46954627
(2R)-2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]-2-phenylacetic acid
CID 119368016
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 93070562
3-methyl-2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]butanoic acid
CID 119169921
5-cyano-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1H-pyrrole-2-carboxamide
CID 97239761

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide?
The IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide (CID 51499107) is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide?
The canonical SMILES for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide is CCC[C@@H](NC(=O)c1cc2c([nH]c1=O)CCCCC2)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide?
The InChIKey is TTYIHHWWKBEAKF-GOSISDBHSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-2-6-18(16-9-10-20-21(14-16)29-12-11-28-20)24-22(26)17-13-15-7-4-3-5-8-19(15)25-23(17)27/h9-10,13-14,18H,2-8,11-12H2,1H3,(H,24,26)(H,25,27)/t18-/m1/s1.
What are the key properties of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide?
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carboxamide is sourced from PubChem (CID 51499107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).