(3R)-3-acetamido-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide

C17H23N3O4 — CID 94820143

IUPAC(3R)-3-acetamido-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide
SMILESCC(=O)N[C@@H]1CCCN(C(=O)Nc2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C17H23N3O4/c1-12(21)18-14-4-2-7-20(11-14)17(22)19-13-5-6-15-16(10-13)24-9-3-8-23-15/h5-6,10,14H,2-4,7-9,11H2,1H3,(H,18,21)(H,19,22)/t14-/m1/s1
InChIKeyMZKCCWOQODCWRA-CQSZACIVSA-N
MW333.39 g/mol
LogP1.98
Rot. Bonds2

About (3R)-3-acetamido-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide

(3R)-3-acetamido-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide (PubChem CID 94820143) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is (3R)-3-acetamido-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-acetamido-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide
PubChem CID94820143
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name(3R)-3-acetamido-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide
SMILESCC(=O)N[C@@H]1CCCN(C(=O)Nc2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C17H23N3O4/c1-12(21)18-14-4-2-7-20(11-14)17(22)19-13-5-6-15-16(10-13)24-9-3-8-23-15/h5-6,10,14H,2-4,7-9,11H2,1H3,(H,18,21)(H,19,22)/t14-/m1/s1
InChIKeyMZKCCWOQODCWRA-CQSZACIVSA-N
XLogP1.98
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide
CID 115578699
(3S)-3-acetamido-N-(3,4-difluorophenyl)piperidine-1-carboxamide
CID 96559490
(3R)-3-acetamido-N-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carboxamide
CID 95135179
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 47032814
1-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-3-carboxylic acid
CID 43318323
4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carbothioamide
CID 3695781
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dioxa-9-azaspiro[4.5]decane-9-carboxamide
CID 71845719
N-[(3S)-1-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 172890706
ethyl (3R)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)piperidine-1-carboxylate
CID 30806096
(3R)-N-(1,3-benzodioxol-5-yl)-3-(1-ethylimidazol-2-yl)piperidine-1-carboxamide
CID 97143036
N-(1,3-benzodioxol-5-yl)-3-(1-ethylimidazol-2-yl)piperidine-1-carboxamide
CID 70765081
3-(1,3-benzodioxol-5-ylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 45232169

Frequently Asked Questions

What is the IUPAC name of (3R)-3-acetamido-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide?
The IUPAC name of (3R)-3-acetamido-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide (CID 94820143) is (3R)-3-acetamido-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide.
What is the SMILES notation for (3R)-3-acetamido-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide?
The canonical SMILES for (3R)-3-acetamido-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide is CC(=O)N[C@@H]1CCCN(C(=O)Nc2ccc3c(c2)OCCCO3)C1.
What is the InChIKey of (3R)-3-acetamido-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide?
The InChIKey is MZKCCWOQODCWRA-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-12(21)18-14-4-2-7-20(11-14)17(22)19-13-5-6-15-16(10-13)24-9-3-8-23-15/h5-6,10,14H,2-4,7-9,11H2,1H3,(H,18,21)(H,19,22)/t14-/m1/s1.
What are the key properties of (3R)-3-acetamido-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide?
(3R)-3-acetamido-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide has a molecular weight of 333.39 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-acetamido-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide is sourced from PubChem (CID 94820143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).