6-chloro-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]pyridine-3-carboxamide

C19H21ClN2O3 — CID 9114738

IUPAC6-chloro-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]pyridine-3-carboxamide
SMILESCC(C)[C@@H](NC(=O)c1ccc(Cl)nc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H21ClN2O3/c1-12(2)18(22-19(23)14-5-7-17(20)21-11-14)13-4-6-15-16(10-13)25-9-3-8-24-15/h4-7,10-12,18H,3,8-9H2,1-2H3,(H,22,23)/t18-/m1/s1
InChIKeyIUSJPGCDONVIDL-GOSISDBHSA-N
MW360.84 g/mol
LogP4.02
Rot. Bonds4

About 6-chloro-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]pyridine-3-carboxamide

6-chloro-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]pyridine-3-carboxamide (PubChem CID 9114738) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is 6-chloro-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]pyridine-3-carboxamide
PubChem CID9114738
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name6-chloro-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]pyridine-3-carboxamide
SMILESCC(C)[C@@H](NC(=O)c1ccc(Cl)nc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H21ClN2O3/c1-12(2)18(22-19(23)14-5-7-17(20)21-11-14)13-4-6-15-16(10-13)25-9-3-8-24-15/h4-7,10-12,18H,3,8-9H2,1-2H3,(H,22,23)/t18-/m1/s1
InChIKeyIUSJPGCDONVIDL-GOSISDBHSA-N
XLogP4.02
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-6-methylpyridine-3-carboxamide
CID 51931428
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-6-methylpyridine-3-carboxamide
CID 18149183
4-cyano-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 7671678
4-chloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 16563708
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylbenzamide
CID 18198331
2,5-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 16563714
2,3-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 16563713
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]naphthalene-2-carboxamide
CID 7669638
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylsulfanylbenzamide
CID 9258458
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-4-methyl-3-nitrobenzamide
CID 16960350
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3,5-difluorobenzamide
CID 9193516
4-chloro-N-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-3-oxopropyl]benzamide
CID 16563744

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]pyridine-3-carboxamide (CID 9114738) is 6-chloro-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]pyridine-3-carboxamide is CC(C)[C@@H](NC(=O)c1ccc(Cl)nc1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 6-chloro-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]pyridine-3-carboxamide?
The InChIKey is IUSJPGCDONVIDL-GOSISDBHSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-12(2)18(22-19(23)14-5-7-17(20)21-11-14)13-4-6-15-16(10-13)25-9-3-8-24-15/h4-7,10-12,18H,3,8-9H2,1-2H3,(H,22,23)/t18-/m1/s1.
What are the key properties of 6-chloro-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]pyridine-3-carboxamide?
6-chloro-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]pyridine-3-carboxamide has a molecular weight of 360.84 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]pyridine-3-carboxamide is sourced from PubChem (CID 9114738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).