11-[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H21ClN2O4 — CID 4869904

IUPAC11-[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1ccc(COc2ccccc2Cl)o1)N1CC2CC(C1)c1cccc(=O)n1C2
InChIInChI=1S/C23H21ClN2O4/c24-18-4-1-2-6-20(18)29-14-17-8-9-21(30-17)23(28)25-11-15-10-16(13-25)19-5-3-7-22(27)26(19)12-15/h1-9,15-16H,10-14H2
InChIKeyDIAMORJYASCSPY-UHFFFAOYSA-N
MW424.88 g/mol
LogP3.93
Rot. Bonds4

About 11-[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 4869904) has the molecular formula C23H21ClN2O4 and a molecular weight of 424.88 g/mol. Its IUPAC name is 11-[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID4869904
Molecular FormulaC23H21ClN2O4
Molecular Weight424.88 g/mol
Exact Mass424.12
IUPAC Name11-[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1ccc(COc2ccccc2Cl)o1)N1CC2CC(C1)c1cccc(=O)n1C2
InChIInChI=1S/C23H21ClN2O4/c24-18-4-1-2-6-20(18)29-14-17-8-9-21(30-17)23(28)25-11-15-10-16(13-25)19-5-3-7-22(27)26(19)12-15/h1-9,15-16H,10-14H2
InChIKeyDIAMORJYASCSPY-UHFFFAOYSA-N
XLogP3.93
TPSA64.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,9S)-11-[5-(2,4-dichlorophenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98184544
(1R,9R)-11-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98185015
(1R,9R)-11-(5-chloro-1-benzofuran-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98139696
11-[5-(4-nitrophenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 4869208
5-[(2-chlorophenoxy)methyl]furan-2-carbonyl chloride
CID 19619567
(1S,9R)-11-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163134100
11-(naphthalene-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084370
(1R,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 42235431
methyl 5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]furan-2-carboxylate;hydrochloride
CID 138987230
ethyl (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 162954329
11-(3-chloro-1-benzothiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 4262312
(1R,9S)-11-(3-phenylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6546067

Frequently Asked Questions

What is the IUPAC name of 11-[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 4869904) is 11-[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1ccc(COc2ccccc2Cl)o1)N1CC2CC(C1)c1cccc(=O)n1C2.
What is the InChIKey of 11-[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is DIAMORJYASCSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O4/c24-18-4-1-2-6-20(18)29-14-17-8-9-21(30-17)23(28)25-11-15-10-16(13-25)19-5-3-7-22(27)26(19)12-15/h1-9,15-16H,10-14H2.
What are the key properties of 11-[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 424.88 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 4869904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).