(1R,9R)-4-chloro-10-(2,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C19H19ClN2O4 — CID 7183485

IUPAC(1R,9R)-4-chloro-10-(2,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1ccc(N2C(=O)N[C@@H]3C[C@@]2(C)Oc2ccc(Cl)cc23)c(OC)c1
InChIInChI=1S/C19H19ClN2O4/c1-19-10-14(13-8-11(20)4-7-16(13)26-19)21-18(23)22(19)15-6-5-12(24-2)9-17(15)25-3/h4-9,14H,10H2,1-3H3,(H,21,23)/t14-,19-/m1/s1
InChIKeyNMJFWHJSKKZETL-AUUYWEPGSA-N
MW374.82 g/mol
LogP4.13
Rot. Bonds3

About (1R,9R)-4-chloro-10-(2,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

(1R,9R)-4-chloro-10-(2,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 7183485) has the molecular formula C19H19ClN2O4 and a molecular weight of 374.82 g/mol. Its IUPAC name is (1R,9R)-4-chloro-10-(2,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name(1R,9R)-4-chloro-10-(2,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID7183485
Molecular FormulaC19H19ClN2O4
Molecular Weight374.82 g/mol
Exact Mass374.10
IUPAC Name(1R,9R)-4-chloro-10-(2,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1ccc(N2C(=O)N[C@@H]3C[C@@]2(C)Oc2ccc(Cl)cc23)c(OC)c1
InChIInChI=1S/C19H19ClN2O4/c1-19-10-14(13-8-11(20)4-7-16(13)26-19)21-18(23)22(19)15-6-5-12(24-2)9-17(15)25-3/h4-9,14H,10H2,1-3H3,(H,21,23)/t14-,19-/m1/s1
InChIKeyNMJFWHJSKKZETL-AUUYWEPGSA-N
XLogP4.13
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,9R)-4-chloro-10-(2,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one with MolForge

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Related Compounds

(1S,9R)-4-chloro-10-(2,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 51028638
(1S,9S)-4-chloro-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 2054136
4-chloro-10-(4-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 4091897
4-chloro-10-(2,5-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 3598319
(1R,9S)-4-chloro-10-(3,4-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98168181
(1R,9R)-10-(1,3-benzodioxol-5-yl)-4-chloro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 95182861
10-(3-bromophenyl)-4-chloro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 22430234
(1S,9S)-4-chloro-10-(4-ethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 83273845
(1R,9R)-10-(3-methoxyphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 7183378
(1R,9R)-10-(3,4-dimethoxyphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 7183417
(1S,9R)-10-(3,4-dimethoxyphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 51025024
methyl (1R,9S)-10-(4-methoxyphenyl)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 98168225

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-4-chloro-10-(2,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of (1R,9R)-4-chloro-10-(2,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 7183485) is (1R,9R)-4-chloro-10-(2,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for (1R,9R)-4-chloro-10-(2,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for (1R,9R)-4-chloro-10-(2,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is COc1ccc(N2C(=O)N[C@@H]3C[C@@]2(C)Oc2ccc(Cl)cc23)c(OC)c1.
What is the InChIKey of (1R,9R)-4-chloro-10-(2,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is NMJFWHJSKKZETL-AUUYWEPGSA-N. The full InChI is InChI=1S/C19H19ClN2O4/c1-19-10-14(13-8-11(20)4-7-16(13)26-19)21-18(23)22(19)15-6-5-12(24-2)9-17(15)25-3/h4-9,14H,10H2,1-3H3,(H,21,23)/t14-,19-/m1/s1.
What are the key properties of (1R,9R)-4-chloro-10-(2,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
(1R,9R)-4-chloro-10-(2,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 374.82 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-4-chloro-10-(2,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 7183485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).