N-[(2S)-1-hydroxybutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C14H19NO4 — CID 93033648

IUPACN-[(2S)-1-hydroxybutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCC[C@@H](CO)NC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H19NO4/c1-2-11(9-16)15-14(17)10-4-5-12-13(8-10)19-7-3-6-18-12/h4-5,8,11,16H,2-3,6-7,9H2,1H3,(H,15,17)/t11-/m0/s1
InChIKeyGFZYZTNPRVQSIL-NSHDSACASA-N
MW265.31 g/mol
LogP1.35
Rot. Bonds4

About N-[(2S)-1-hydroxybutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-[(2S)-1-hydroxybutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 93033648) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is N-[(2S)-1-hydroxybutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxybutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID93033648
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC NameN-[(2S)-1-hydroxybutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCC[C@@H](CO)NC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H19NO4/c1-2-11(9-16)15-14(17)10-4-5-12-13(8-10)19-7-3-6-18-12/h4-5,8,11,16H,2-3,6-7,9H2,1H3,(H,15,17)/t11-/m0/s1
InChIKeyGFZYZTNPRVQSIL-NSHDSACASA-N
XLogP1.35
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-hydroxybutan-2-ylamino)propan-1-one
CID 82100610
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 93070562
methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-3-methylpentanoate
CID 71902431
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)propanoate
CID 61342767
2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-4-hydroxybutanoic acid
CID 61244753
2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-one
CID 82254837
N-(1-hydroxybutan-2-yl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 43418065
N-[(1S)-1-cyanoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 95253898
N-[(1R)-1-cyanoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 95253899
(2R)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]butan-1-ol
CID 103922577
N-(1,3-dihydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 65312218
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid
CID 7175693

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxybutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-[(2S)-1-hydroxybutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 93033648) is N-[(2S)-1-hydroxybutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-[(2S)-1-hydroxybutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-[(2S)-1-hydroxybutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is CC[C@@H](CO)NC(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(2S)-1-hydroxybutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is GFZYZTNPRVQSIL-NSHDSACASA-N. The full InChI is InChI=1S/C14H19NO4/c1-2-11(9-16)15-14(17)10-4-5-12-13(8-10)19-7-3-6-18-12/h4-5,8,11,16H,2-3,6-7,9H2,1H3,(H,15,17)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxybutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-[(2S)-1-hydroxybutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 265.31 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxybutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 93033648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).