N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide

C22H26N2O5 — CID 42358908

IUPACN-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC[C@H]1CN(CCNC(=O)c2ccc3c(c2)OCO3)Cc2cc(OC)ccc2O1
InChIInChI=1S/C22H26N2O5/c1-3-17-13-24(12-16-10-18(26-2)5-7-19(16)29-17)9-8-23-22(25)15-4-6-20-21(11-15)28-14-27-20/h4-7,10-11,17H,3,8-9,12-14H2,1-2H3,(H,23,25)/t17-/m0/s1
InChIKeyIQXISJOAPJQDGM-KRWDZBQOSA-N
MW398.46 g/mol
LogP2.83
Rot. Bonds6

About N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42358908) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID42358908
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC NameN-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC[C@H]1CN(CCNC(=O)c2ccc3c(c2)OCO3)Cc2cc(OC)ccc2O1
InChIInChI=1S/C22H26N2O5/c1-3-17-13-24(12-16-10-18(26-2)5-7-19(16)29-17)9-8-23-22(25)15-4-6-20-21(11-15)28-14-27-20/h4-7,10-11,17H,3,8-9,12-14H2,1-2H3,(H,23,25)/t17-/m0/s1
InChIKeyIQXISJOAPJQDGM-KRWDZBQOSA-N
XLogP2.83
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-methylbenzamide
CID 45182471
N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-methylsulfanylacetamide
CID 45175094
3-chloro-N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-2-carboxamide
CID 45224053
N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
CID 45166092
N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
CID 126441982
3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoic acid
CID 118759707
(3S)-N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 42435350
(E)-N-[2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-thiophen-2-ylprop-2-enamide
CID 26401267
N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-thiophen-2-ylbutanamide
CID 45172409
N-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;dihydrochloride
CID 139726480
N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 18571746
2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 42321045

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide (CID 42358908) is N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide is CC[C@H]1CN(CCNC(=O)c2ccc3c(c2)OCO3)Cc2cc(OC)ccc2O1.
What is the InChIKey of N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is IQXISJOAPJQDGM-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-3-17-13-24(12-16-10-18(26-2)5-7-19(16)29-17)9-8-23-22(25)15-4-6-20-21(11-15)28-14-27-20/h4-7,10-11,17H,3,8-9,12-14H2,1-2H3,(H,23,25)/t17-/m0/s1.
What are the key properties of N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42358908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).