N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C26H26N4O4 — CID 71753396

IUPACN-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(Nc1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)nc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C26H26N4O4/c31-25-4-1-3-21-19-11-17(15-30(21)25)14-29(16-19)24-8-6-20(13-27-24)28-26(32)18-5-7-22-23(12-18)34-10-2-9-33-22/h1,3-8,12-13,17,19H,2,9-11,14-16H2,(H,28,32)/t17-,19+/m1/s1
InChIKeyIHUAYLPCDCLETH-MJGOQNOKSA-N
MW458.52 g/mol
LogP3.28
Rot. Bonds3

About N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 71753396) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID71753396
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC NameN-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(Nc1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)nc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C26H26N4O4/c31-25-4-1-3-21-19-11-17(15-30(21)25)14-29(16-19)24-8-6-20(13-27-24)28-26(32)18-5-7-22-23(12-18)34-10-2-9-33-22/h1,3-8,12-13,17,19H,2,9-11,14-16H2,(H,28,32)/t17-,19+/m1/s1
InChIKeyIHUAYLPCDCLETH-MJGOQNOKSA-N
XLogP3.28
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide with MolForge

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Related Compounds

3,4-dimethoxy-N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]benzamide;hydrochloride
CID 52994432
N-[3-cyano-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 3305556
2-methyl-N-[6-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]prop-2-enamide
CID 163086005
3-methyl-N-[6-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]butanamide
CID 99981907
N-[6-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-pyridinyl]-3-phenylpropanamide
CID 75950222
N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]-1,3-benzodioxole-5-carboxamide
CID 6568035
3-(2,4-dimethoxyphenyl)-N-[6-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]prop-2-enamide
CID 162980174
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129276
N-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
CID 3486909
N-(1,3-benzodioxol-5-ylmethyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
CID 46371962
11-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 4968023
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99128991

Frequently Asked Questions

What is the IUPAC name of N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 71753396) is N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is O=C(Nc1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)nc1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is IHUAYLPCDCLETH-MJGOQNOKSA-N. The full InChI is InChI=1S/C26H26N4O4/c31-25-4-1-3-21-19-11-17(15-30(21)25)14-29(16-19)24-8-6-20(13-27-24)28-26(32)18-5-7-22-23(12-18)34-10-2-9-33-22/h1,3-8,12-13,17,19H,2,9-11,14-16H2,(H,28,32)/t17-,19+/m1/s1.
What are the key properties of N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 71753396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).