(9R)-13-(2,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one

C28H24Cl2N4O4 — CID 1402484

IUPAC(9R)-13-(2,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
SMILESCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccc(Cl)cc5Cl)nc4c32)cc1OC
InChIInChI=1S/C28H24Cl2N4O4/c1-28(2)11-18(35)23-21(12-28)38-27-24(22(23)14-5-8-19(36-3)20(9-14)37-4)26-32-25(33-34(26)13-31-27)16-7-6-15(29)10-17(16)30/h5-10,13,22H,11-12H2,1-4H3/t22-/m0/s1
InChIKeyVAIQPVOFJXFCAX-QFIPXVFZSA-N
MW551.43 g/mol
LogP6.28
Rot. Bonds4

About (9R)-13-(2,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one

(9R)-13-(2,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one (PubChem CID 1402484) has the molecular formula C28H24Cl2N4O4 and a molecular weight of 551.43 g/mol. Its IUPAC name is (9R)-13-(2,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one.

Molecular Properties

Compound Name(9R)-13-(2,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
PubChem CID1402484
Molecular FormulaC28H24Cl2N4O4
Molecular Weight551.43 g/mol
Exact Mass550.12
IUPAC Name(9R)-13-(2,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
SMILESCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccc(Cl)cc5Cl)nc4c32)cc1OC
InChIInChI=1S/C28H24Cl2N4O4/c1-28(2)11-18(35)23-21(12-28)38-27-24(22(23)14-5-8-19(36-3)20(9-14)37-4)26-32-25(33-34(26)13-31-27)16-7-6-15(29)10-17(16)30/h5-10,13,22H,11-12H2,1-4H3/t22-/m0/s1
InChIKeyVAIQPVOFJXFCAX-QFIPXVFZSA-N
XLogP6.28
TPSA87.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.43
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (9R)-13-(2,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one with MolForge

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Related Compounds

(9R)-9-(3,4-dimethoxyphenyl)-13-(2-methoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2022123
(9S)-9-(3,4-dimethoxyphenyl)-13-(3-hydroxynaphthalen-2-yl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2008232
(9S)-9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-naphthalen-1-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2007959
13-[(4-chlorophenoxy)methyl]-9-(3,4-dimethoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 4654182
(9R)-9-(3,4-dimethoxyphenyl)-13-(4-fluorophenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2022029
13-(4-chlorophenyl)-9-(4-methoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 4240170
(9R)-13-benzyl-9-(3,4-dimethoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2002847
13-(2-methoxyphenyl)-5,5-dimethyl-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 3928237
(9R)-9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-[(4-methylphenoxy)methyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2019192
(9S)-9-(3,4-dimethoxyphenyl)-13-[(2,6-dimethylphenoxy)methyl]-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2013760
9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-(naphthalen-2-yloxymethyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 4977354
(9S)-9-(4-methoxyphenyl)-5,5-dimethyl-13-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2024583

Frequently Asked Questions

What is the IUPAC name of (9R)-13-(2,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?
The IUPAC name of (9R)-13-(2,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one (CID 1402484) is (9R)-13-(2,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one.
What is the SMILES notation for (9R)-13-(2,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?
The canonical SMILES for (9R)-13-(2,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one is COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccc(Cl)cc5Cl)nc4c32)cc1OC.
What is the InChIKey of (9R)-13-(2,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?
The InChIKey is VAIQPVOFJXFCAX-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H24Cl2N4O4/c1-28(2)11-18(35)23-21(12-28)38-27-24(22(23)14-5-8-19(36-3)20(9-14)37-4)26-32-25(33-34(26)13-31-27)16-7-6-15(29)10-17(16)30/h5-10,13,22H,11-12H2,1-4H3/t22-/m0/s1.
What are the key properties of (9R)-13-(2,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?
(9R)-13-(2,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one has a molecular weight of 551.43 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-13-(2,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one is sourced from PubChem (CID 1402484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).