(9S)-13-(2-hydroxyphenyl)-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

C24H18N4O3 — CID 135855537

IUPAC(9S)-13-(2-hydroxyphenyl)-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
SMILESO=C1CCCC2=C1[C@@H](c1ccccc1)c1c(ncn3nc(-c4ccccc4O)nc13)O2
InChIInChI=1S/C24H18N4O3/c29-16-10-5-4-9-15(16)22-26-23-21-19(14-7-2-1-3-8-14)20-17(30)11-6-12-18(20)31-24(21)25-13-28(23)27-22/h1-5,7-10,13,19,29H,6,11-12H2/t19-/m1/s1
InChIKeyAFOZXNDYVYLZIQ-LJQANCHMSA-N
MW410.43 g/mol
LogP4.03
Rot. Bonds2

About (9S)-13-(2-hydroxyphenyl)-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

(9S)-13-(2-hydroxyphenyl)-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 (PubChem CID 135855537) has the molecular formula C24H18N4O3 and a molecular weight of 410.43 g/mol. Its IUPAC name is (9S)-13-(2-hydroxyphenyl)-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.

Molecular Properties

Compound Name(9S)-13-(2-hydroxyphenyl)-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
PubChem CID135855537
Molecular FormulaC24H18N4O3
Molecular Weight410.43 g/mol
Exact Mass410.14
IUPAC Name(9S)-13-(2-hydroxyphenyl)-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
SMILESO=C1CCCC2=C1[C@@H](c1ccccc1)c1c(ncn3nc(-c4ccccc4O)nc13)O2
InChIInChI=1S/C24H18N4O3/c29-16-10-5-4-9-15(16)22-26-23-21-19(14-7-2-1-3-8-14)20-17(30)11-6-12-18(20)31-24(21)25-13-28(23)27-22/h1-5,7-10,13,19,29H,6,11-12H2/t19-/m1/s1
InChIKeyAFOZXNDYVYLZIQ-LJQANCHMSA-N
XLogP4.03
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9S)-13-(2-hydroxyphenyl)-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 with MolForge

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Related Compounds

(9R)-13-(2-hydroxyphenyl)-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 135855536
(9R)-13-(2-methoxyphenyl)-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 41067448
(9R)-13-(2-hydroxyphenyl)-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 136836299
(9S)-9-(4-methoxyphenyl)-13-thiophen-2-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 41067258
(9S)-13-benzyl-9-(4-methoxyphenyl)-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 40901398
9-(4-methoxyphenyl)-13-thiophen-2-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 4974703
(9R)-13-(2-bromophenyl)-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 40971422
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
2-[(2S)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaen-6-yl]phenol
CID 136755642
(9S)-9-(furan-2-yl)-13-pyridin-4-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 7643654
(9S)-9-(furan-2-yl)-13-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 7641319
(9R)-13-[4-(dimethylamino)phenyl]-9-(furan-2-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 40894022

Frequently Asked Questions

What is the IUPAC name of (9S)-13-(2-hydroxyphenyl)-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?
The IUPAC name of (9S)-13-(2-hydroxyphenyl)-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 135855537) is (9S)-13-(2-hydroxyphenyl)-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.
What is the SMILES notation for (9S)-13-(2-hydroxyphenyl)-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?
The canonical SMILES for (9S)-13-(2-hydroxyphenyl)-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 is O=C1CCCC2=C1[C@@H](c1ccccc1)c1c(ncn3nc(-c4ccccc4O)nc13)O2.
What is the InChIKey of (9S)-13-(2-hydroxyphenyl)-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?
The InChIKey is AFOZXNDYVYLZIQ-LJQANCHMSA-N. The full InChI is InChI=1S/C24H18N4O3/c29-16-10-5-4-9-15(16)22-26-23-21-19(14-7-2-1-3-8-14)20-17(30)11-6-12-18(20)31-24(21)25-13-28(23)27-22/h1-5,7-10,13,19,29H,6,11-12H2/t19-/m1/s1.
What are the key properties of (9S)-13-(2-hydroxyphenyl)-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?
(9S)-13-(2-hydroxyphenyl)-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 has a molecular weight of 410.43 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-13-(2-hydroxyphenyl)-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 is sourced from PubChem (CID 135855537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).