(1R,9S)-5-(azepane-1-carbonyl)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C25H31N3O3 — CID 175640546

IUPAC(1R,9S)-5-(azepane-1-carbonyl)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C/C=C/c2ccco2)C1)N1CCCCCC1
InChIInChI=1S/C25H31N3O3/c29-24(27-12-3-1-2-4-13-27)22-9-10-23-20-15-19(17-28(23)25(22)30)16-26(18-20)11-5-7-21-8-6-14-31-21/h5-10,14,19-20H,1-4,11-13,15-18H2/b7-5+/t19-,20+/m0/s1
InChIKeySIMJUGKCQUOTAW-CNIPWFDFSA-N
MW421.54 g/mol
LogP3.59
Rot. Bonds4

About (1R,9S)-5-(azepane-1-carbonyl)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-(azepane-1-carbonyl)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175640546) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is (1R,9S)-5-(azepane-1-carbonyl)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-(azepane-1-carbonyl)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID175640546
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name(1R,9S)-5-(azepane-1-carbonyl)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C/C=C/c2ccco2)C1)N1CCCCCC1
InChIInChI=1S/C25H31N3O3/c29-24(27-12-3-1-2-4-13-27)22-9-10-23-20-15-19(17-28(23)25(22)30)16-26(18-20)11-5-7-21-8-6-14-31-21/h5-10,14,19-20H,1-4,11-13,15-18H2/b7-5+/t19-,20+/m0/s1
InChIKeySIMJUGKCQUOTAW-CNIPWFDFSA-N
XLogP3.59
TPSA58.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-5-(azepane-1-carbonyl)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-5-[(3R)-3-fluoropyrrolidine-1-carbonyl]-11-[(E)-3-(furan-2-yl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172660726
(1R,9S)-5-(azocane-1-carbonyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172661222
(1R,9S)-5-(azepane-1-carbonyl)-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175640494
(1R,9S)-5-(azocane-1-carbonyl)-11-[(5-methyl-1H-pyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172671698
(1R,9S)-11-(furan-2-ylmethyl)-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172655298
(1R,9S)-11-[(3-methylthiophen-2-yl)methyl]-5-(1,4-oxazepane-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172656996
(1R,9S)-5-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-11-(5-methylhex-4-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172674551
[1-[1-[3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 74780672
11-[4-(3-methylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3842085
4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoic acid
CID 3674354
N-[(1R,9S)-11-(cyclohexylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]furan-2-carboxamide
CID 11884410
(1R,9S)-5-(4-ethoxypiperidine-1-carbonyl)-11-(2-methoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172661178

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-(azepane-1-carbonyl)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-(azepane-1-carbonyl)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 175640546) is (1R,9S)-5-(azepane-1-carbonyl)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-(azepane-1-carbonyl)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-(azepane-1-carbonyl)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C/C=C/c2ccco2)C1)N1CCCCCC1.
What is the InChIKey of (1R,9S)-5-(azepane-1-carbonyl)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is SIMJUGKCQUOTAW-CNIPWFDFSA-N. The full InChI is InChI=1S/C25H31N3O3/c29-24(27-12-3-1-2-4-13-27)22-9-10-23-20-15-19(17-28(23)25(22)30)16-26(18-20)11-5-7-21-8-6-14-31-21/h5-10,14,19-20H,1-4,11-13,15-18H2/b7-5+/t19-,20+/m0/s1.
What are the key properties of (1R,9S)-5-(azepane-1-carbonyl)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-(azepane-1-carbonyl)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 421.54 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-(azepane-1-carbonyl)-11-[(E)-3-(furan-2-yl)prop-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 175640546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).