(1S,9R,13S)-N-(4-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide

C18H16ClN3O3 — CID 98045264

IUPAC(1S,9R,13S)-N-(4-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
SMILESC[C@@]12NC(=O)N[C@H](c3ccccc3O1)[C@@H]2C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3O3/c1-18-14(16(23)20-11-8-6-10(19)7-9-11)15(21-17(24)22-18)12-4-2-3-5-13(12)25-18/h2-9,14-15H,1H3,(H,20,23)(H2,21,22,24)/t14-,15-,18-/m1/s1
InChIKeyFEWRRYZLNMTFBM-IIDMSEBBSA-N
MW357.80 g/mol
LogP3.06
Rot. Bonds2

About (1S,9R,13S)-N-(4-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide

(1S,9R,13S)-N-(4-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide (PubChem CID 98045264) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is (1S,9R,13S)-N-(4-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide.

Molecular Properties

Compound Name(1S,9R,13S)-N-(4-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
PubChem CID98045264
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name(1S,9R,13S)-N-(4-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
SMILESC[C@@]12NC(=O)N[C@H](c3ccccc3O1)[C@@H]2C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3O3/c1-18-14(16(23)20-11-8-6-10(19)7-9-11)15(21-17(24)22-18)12-4-2-3-5-13(12)25-18/h2-9,14-15H,1H3,(H,20,23)(H2,21,22,24)/t14-,15-,18-/m1/s1
InChIKeyFEWRRYZLNMTFBM-IIDMSEBBSA-N
XLogP3.06
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorophenyl)-9-methyl-11-oxo-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 53365222
(1R,9S,13S)-N-(4-chlorophenyl)-10-(4-ethylphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 124835287
N-(3-chlorophenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 2982961
N-(4-chlorophenyl)-9-methyl-10-(2-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 53365219
(1S,9S,13R)-10-benzyl-4-chloro-N-(4-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 95796574
prop-2-enyl (1S,9R,13R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 98045714
(1S,9R,13S)-10-(4-chlorophenyl)-N-(4-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 98045499
(1R,9R,13S)-N-(4-chlorophenyl)-10-(3-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 92694271
(1S,9S,13S)-N-(4-chlorophenyl)-10-(3-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 92694270
N-(4-chlorophenyl)-10-(3-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 5158471
N-(4-chlorophenyl)-10-(2,3-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 3398716
(1S,9R,13R)-10-(3-bromophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 98045211

Frequently Asked Questions

What is the IUPAC name of (1S,9R,13S)-N-(4-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide?
The IUPAC name of (1S,9R,13S)-N-(4-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide (CID 98045264) is (1S,9R,13S)-N-(4-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide.
What is the SMILES notation for (1S,9R,13S)-N-(4-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide?
The canonical SMILES for (1S,9R,13S)-N-(4-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide is C[C@@]12NC(=O)N[C@H](c3ccccc3O1)[C@@H]2C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (1S,9R,13S)-N-(4-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide?
The InChIKey is FEWRRYZLNMTFBM-IIDMSEBBSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-18-14(16(23)20-11-8-6-10(19)7-9-11)15(21-17(24)22-18)12-4-2-3-5-13(12)25-18/h2-9,14-15H,1H3,(H,20,23)(H2,21,22,24)/t14-,15-,18-/m1/s1.
What are the key properties of (1S,9R,13S)-N-(4-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide?
(1S,9R,13S)-N-(4-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide has a molecular weight of 357.80 g/mol, XLogP of 3.06, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,13S)-N-(4-chlorophenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide is sourced from PubChem (CID 98045264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).