(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

C27H24N4O3 — CID 2024583

IUPAC(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
SMILESCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccccc5)nc4c32)cc1
InChIInChI=1S/C27H24N4O3/c1-27(2)13-19(32)22-20(14-27)34-26-23(21(22)16-9-11-18(33-3)12-10-16)25-29-24(30-31(25)15-28-26)17-7-5-4-6-8-17/h4-12,15,21H,13-14H2,1-3H3/t21-/m1/s1
InChIKeyDLFBIBPILUEJFL-OAQYLSRUSA-N
MW452.51 g/mol
LogP4.97
Rot. Bonds3

About (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

(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 (PubChem CID 2024583) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID2024583
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name(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
SMILESCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccccc5)nc4c32)cc1
InChIInChI=1S/C27H24N4O3/c1-27(2)13-19(32)22-20(14-27)34-26-23(21(22)16-9-11-18(33-3)12-10-16)25-29-24(30-31(25)15-28-26)17-7-5-4-6-8-17/h4-12,15,21H,13-14H2,1-3H3/t21-/m1/s1
InChIKeyDLFBIBPILUEJFL-OAQYLSRUSA-N
XLogP4.97
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

9-(4-methoxyphenyl)-5,5-dimethyl-13-(4-methylphenyl)-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 3719646
(9S)-9-(4-methoxyphenyl)-5,5-dimethyl-13-(4-methylphenyl)-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 2001010
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-[4-(dimethylamino)phenyl]-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 40964988
(9R)-13-(2-bromophenyl)-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 2002169
(9R)-13-(furan-2-yl)-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 2012679
13-(4-methoxyphenyl)-5,5-dimethyl-9-pyridin-3-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 4893430
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
(9S)-5,5-dimethyl-13-phenyl-9-pyridin-3-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 41029383
(9R)-9-(4-methoxyphenyl)-13-[(4-methoxyphenyl)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 2025694
(9S)-9-(4-methoxyphenyl)-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 2001869
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccccc5)nc4c32)cc1.
What is the InChIKey of (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?
The InChIKey is DLFBIBPILUEJFL-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-27(2)13-19(32)22-20(14-27)34-26-23(21(22)16-9-11-18(33-3)12-10-16)25-29-24(30-31(25)15-28-26)17-7-5-4-6-8-17/h4-12,15,21H,13-14H2,1-3H3/t21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.51 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 2024583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).