6-bromo-7-chloro-N-[[(3S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide

C19H26BrClN2O5 — CID 71214547

IUPAC6-bromo-7-chloro-N-[[(3S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
SMILESO=C(NCC1CCN(CCCO)C[C@H]1O)c1cc(Cl)c(Br)c2c1OCCCO2
InChIInChI=1S/C19H26BrClN2O5/c20-16-14(21)9-13(17-18(16)28-8-2-7-27-17)19(26)22-10-12-3-5-23(4-1-6-24)11-15(12)25/h9,12,15,24-25H,1-8,10-11H2,(H,22,26)/t12?,15-/m1/s1
InChIKeyLGYNZHLIYOONTR-WPZCJLIBSA-N
MW477.78 g/mol
LogP2.06
Rot. Bonds6

About 6-bromo-7-chloro-N-[[(3S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide

6-bromo-7-chloro-N-[[(3S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide (PubChem CID 71214547) has the molecular formula C19H26BrClN2O5 and a molecular weight of 477.78 g/mol. Its IUPAC name is 6-bromo-7-chloro-N-[[(3S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide.

Molecular Properties

Compound Name6-bromo-7-chloro-N-[[(3S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
PubChem CID71214547
Molecular FormulaC19H26BrClN2O5
Molecular Weight477.78 g/mol
Exact Mass476.07
IUPAC Name6-bromo-7-chloro-N-[[(3S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
SMILESO=C(NCC1CCN(CCCO)C[C@H]1O)c1cc(Cl)c(Br)c2c1OCCCO2
InChIInChI=1S/C19H26BrClN2O5/c20-16-14(21)9-13(17-18(16)28-8-2-7-27-17)19(26)22-10-12-3-5-23(4-1-6-24)11-15(12)25/h9,12,15,24-25H,1-8,10-11H2,(H,22,26)/t12?,15-/m1/s1
InChIKeyLGYNZHLIYOONTR-WPZCJLIBSA-N
XLogP2.06
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.78
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6,7-dichloro-N-[[(4S)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide
CID 70949478
6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 89128526
8-amino-N-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 89128584
5-amino-N-[(1-butyl-3-hydroxypiperidin-4-yl)methyl]-6-chloro-3,4-dihydro-2H-chromene-8-carboxamide
CID 18007866
tert-butyl N-[6-[[(4S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methylcarbamoyl]-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methylcarbamate
CID 70949939
N-[[(4S)-3-hydroxy-1-[4-(methylamino)butyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 70949459
8-chloro-N-[[(4S)-1-[2-(1,3-dioxolan-2-yl)ethyl]-3-hydroxypiperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 70949452
4-amino-5-chloro-N-[[(3S,4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 66706426
8-fluoro-N-[[(3S,4S)-3-hydroxy-1-(4-sulfamoylbutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 11259687
8-chloro-N-[[3-hydroxy-1-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]piperidin-4-yl]methyl]-9-methyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 71053415
N-[[(4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-8-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 70949978
8-amino-N-[[(3S,4S)-3-hydroxy-1-(4-methoxybutyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 11191663

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-chloro-N-[[(3S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide?
The IUPAC name of 6-bromo-7-chloro-N-[[(3S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide (CID 71214547) is 6-bromo-7-chloro-N-[[(3S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide.
What is the SMILES notation for 6-bromo-7-chloro-N-[[(3S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide?
The canonical SMILES for 6-bromo-7-chloro-N-[[(3S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide is O=C(NCC1CCN(CCCO)C[C@H]1O)c1cc(Cl)c(Br)c2c1OCCCO2.
What is the InChIKey of 6-bromo-7-chloro-N-[[(3S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide?
The InChIKey is LGYNZHLIYOONTR-WPZCJLIBSA-N. The full InChI is InChI=1S/C19H26BrClN2O5/c20-16-14(21)9-13(17-18(16)28-8-2-7-27-17)19(26)22-10-12-3-5-23(4-1-6-24)11-15(12)25/h9,12,15,24-25H,1-8,10-11H2,(H,22,26)/t12?,15-/m1/s1.
What are the key properties of 6-bromo-7-chloro-N-[[(3S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide?
6-bromo-7-chloro-N-[[(3S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide has a molecular weight of 477.78 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-chloro-N-[[(3S)-3-hydroxy-1-(3-hydroxypropyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carboxamide is sourced from PubChem (CID 71214547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).