(13S)-13-(1,3-benzodioxol-5-yl)-8-(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

C24H20ClN3O5 — CID 95059658

IUPAC(13S)-13-(1,3-benzodioxol-5-yl)-8-(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
SMILESCn1c(=O)c2c(-c3ccc(Cl)cc3)n3c(c2n(C)c1=O)[C@H](c1ccc2c(c1)OCO2)OCC3
InChIInChI=1S/C24H20ClN3O5/c1-26-20-18(23(29)27(2)24(26)30)19(13-3-6-15(25)7-4-13)28-9-10-31-22(21(20)28)14-5-8-16-17(11-14)33-12-32-16/h3-8,11,22H,9-10,12H2,1-2H3/t22-/m0/s1
InChIKeyKTXRVTDPRKQTBW-QFIPXVFZSA-N
MW465.89 g/mol
LogP3.21
Rot. Bonds2

About (13S)-13-(1,3-benzodioxol-5-yl)-8-(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione

(13S)-13-(1,3-benzodioxol-5-yl)-8-(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (PubChem CID 95059658) has the molecular formula C24H20ClN3O5 and a molecular weight of 465.89 g/mol. Its IUPAC name is (13S)-13-(1,3-benzodioxol-5-yl)-8-(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione.

Molecular Properties

Compound Name(13S)-13-(1,3-benzodioxol-5-yl)-8-(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
PubChem CID95059658
Molecular FormulaC24H20ClN3O5
Molecular Weight465.89 g/mol
Exact Mass465.11
IUPAC Name(13S)-13-(1,3-benzodioxol-5-yl)-8-(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
SMILESCn1c(=O)c2c(-c3ccc(Cl)cc3)n3c(c2n(C)c1=O)[C@H](c1ccc2c(c1)OCO2)OCC3
InChIInChI=1S/C24H20ClN3O5/c1-26-20-18(23(29)27(2)24(26)30)19(13-3-6-15(25)7-4-13)28-9-10-31-22(21(20)28)14-5-8-16-17(11-14)33-12-32-16/h3-8,11,22H,9-10,12H2,1-2H3/t22-/m0/s1
InChIKeyKTXRVTDPRKQTBW-QFIPXVFZSA-N
XLogP3.21
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.89
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(13R)-8,13-bis(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 41067676
8-(4-chlorophenyl)-13-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 4972959
(13S)-8-(3-bromophenyl)-13-(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 42590551
3,5-dimethyl-13-(3-methylphenyl)-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 53044429
13-[4-(dimethylamino)phenyl]-3,5-dimethyl-8-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 4900575
(13S)-8-(4-bromophenyl)-13-(3,4-dihydroxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 40899277
3,5-dimethyl-8-(3-methylphenyl)-13-(4-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 53044443
13-(4-fluorophenyl)-3,5-dimethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 4900917
(13S)-13-(2-chlorophenyl)-3,5-dimethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 41067326
(13R)-13-(2-fluorophenyl)-3,5-dimethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 7645561
(13S)-13-(4-fluorophenyl)-3,5-dimethyl-8-(3-methylphenyl)-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 95059918
(13S)-8-(3-bromophenyl)-13-(3,4-dihydroxyphenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 93052273

Frequently Asked Questions

What is the IUPAC name of (13S)-13-(1,3-benzodioxol-5-yl)-8-(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The IUPAC name of (13S)-13-(1,3-benzodioxol-5-yl)-8-(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione (CID 95059658) is (13S)-13-(1,3-benzodioxol-5-yl)-8-(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione.
What is the SMILES notation for (13S)-13-(1,3-benzodioxol-5-yl)-8-(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The canonical SMILES for (13S)-13-(1,3-benzodioxol-5-yl)-8-(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is Cn1c(=O)c2c(-c3ccc(Cl)cc3)n3c(c2n(C)c1=O)[C@H](c1ccc2c(c1)OCO2)OCC3.
What is the InChIKey of (13S)-13-(1,3-benzodioxol-5-yl)-8-(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
The InChIKey is KTXRVTDPRKQTBW-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H20ClN3O5/c1-26-20-18(23(29)27(2)24(26)30)19(13-3-6-15(25)7-4-13)28-9-10-31-22(21(20)28)14-5-8-16-17(11-14)33-12-32-16/h3-8,11,22H,9-10,12H2,1-2H3/t22-/m0/s1.
What are the key properties of (13S)-13-(1,3-benzodioxol-5-yl)-8-(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione?
(13S)-13-(1,3-benzodioxol-5-yl)-8-(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione has a molecular weight of 465.89 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-13-(1,3-benzodioxol-5-yl)-8-(4-chlorophenyl)-3,5-dimethyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione is sourced from PubChem (CID 95059658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).