(1R,9S)-4,6-dichloro-10-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C19H16Cl2N2O4 — CID 98148738

IUPAC(1R,9S)-4,6-dichloro-10-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESC[C@]12C[C@@H](NC(=O)N1c1ccc3c(c1)OCCO3)c1cc(Cl)cc(Cl)c1O2
InChIInChI=1S/C19H16Cl2N2O4/c1-19-9-14(12-6-10(20)7-13(21)17(12)27-19)22-18(24)23(19)11-2-3-15-16(8-11)26-5-4-25-15/h2-3,6-8,14H,4-5,9H2,1H3,(H,22,24)/t14-,19+/m1/s1
InChIKeyCACPIVVJRZXDNT-KUHUBIRLSA-N
MW407.25 g/mol
LogP4.53
Rot. Bonds1

About (1R,9S)-4,6-dichloro-10-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

(1R,9S)-4,6-dichloro-10-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 98148738) has the molecular formula C19H16Cl2N2O4 and a molecular weight of 407.25 g/mol. Its IUPAC name is (1R,9S)-4,6-dichloro-10-(2,3-dihydro-1,4-benzodioxin-6-yl)-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,9S)-4,6-dichloro-10-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID98148738
Molecular FormulaC19H16Cl2N2O4
Molecular Weight407.25 g/mol
Exact Mass406.05
IUPAC Name(1R,9S)-4,6-dichloro-10-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESC[C@]12C[C@@H](NC(=O)N1c1ccc3c(c1)OCCO3)c1cc(Cl)cc(Cl)c1O2
InChIInChI=1S/C19H16Cl2N2O4/c1-19-9-14(12-6-10(20)7-13(21)17(12)27-19)22-18(24)23(19)11-2-3-15-16(8-11)26-5-4-25-15/h2-3,6-8,14H,4-5,9H2,1H3,(H,22,24)/t14-,19+/m1/s1
InChIKeyCACPIVVJRZXDNT-KUHUBIRLSA-N
XLogP4.53
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,9S)-4,6-dichloro-10-(2,3-dihydro-1,4-benzodioxin-6-yl)-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

(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
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
(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
(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
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
10-(4-chlorophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 4193246
4,6-dichloro-10-ethyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460563
(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
10-(3,4-dimethylphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 22430258
(1R,9S)-10-(4-fluorophenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98168264
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
4-bromo-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 18579298

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-4,6-dichloro-10-(2,3-dihydro-1,4-benzodioxin-6-yl)-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,9S)-4,6-dichloro-10-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 98148738) is (1R,9S)-4,6-dichloro-10-(2,3-dihydro-1,4-benzodioxin-6-yl)-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,9S)-4,6-dichloro-10-(2,3-dihydro-1,4-benzodioxin-6-yl)-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,9S)-4,6-dichloro-10-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is C[C@]12C[C@@H](NC(=O)N1c1ccc3c(c1)OCCO3)c1cc(Cl)cc(Cl)c1O2.
What is the InChIKey of (1R,9S)-4,6-dichloro-10-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is CACPIVVJRZXDNT-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H16Cl2N2O4/c1-19-9-14(12-6-10(20)7-13(21)17(12)27-19)22-18(24)23(19)11-2-3-15-16(8-11)26-5-4-25-15/h2-3,6-8,14H,4-5,9H2,1H3,(H,22,24)/t14-,19+/m1/s1.
What are the key properties of (1R,9S)-4,6-dichloro-10-(2,3-dihydro-1,4-benzodioxin-6-yl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
(1R,9S)-4,6-dichloro-10-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 407.25 g/mol, XLogP of 4.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-4,6-dichloro-10-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 98148738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).