(11S)-11-(4-hydroxyphenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one

C19H13N3O3 — CID 137085351

IUPAC(11S)-11-(4-hydroxyphenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one
SMILESO=c1oc2ccccc2c2c1[C@@H](c1ccc(O)cc1)c1cn[nH]c1N2
InChIInChI=1S/C19H13N3O3/c23-11-7-5-10(6-8-11)15-13-9-20-22-18(13)21-17-12-3-1-2-4-14(12)25-19(24)16(15)17/h1-9,15,23H,(H2,20,21,22)/t15-/m0/s1
InChIKeyFJJIDXCIAKDPSV-HNNXBMFYSA-N
MW331.33 g/mol
LogP3.46
Rot. Bonds1

About (11S)-11-(4-hydroxyphenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one

(11S)-11-(4-hydroxyphenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one (PubChem CID 137085351) has the molecular formula C19H13N3O3 and a molecular weight of 331.33 g/mol. Its IUPAC name is (11S)-11-(4-hydroxyphenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one.

Molecular Properties

Compound Name(11S)-11-(4-hydroxyphenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one
PubChem CID137085351
Molecular FormulaC19H13N3O3
Molecular Weight331.33 g/mol
Exact Mass331.10
IUPAC Name(11S)-11-(4-hydroxyphenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one
SMILESO=c1oc2ccccc2c2c1[C@@H](c1ccc(O)cc1)c1cn[nH]c1N2
InChIInChI=1S/C19H13N3O3/c23-11-7-5-10(6-8-11)15-13-9-20-22-18(13)21-17-12-3-1-2-4-14(12)25-19(24)16(15)17/h1-9,15,23H,(H2,20,21,22)/t15-/m0/s1
InChIKeyFJJIDXCIAKDPSV-HNNXBMFYSA-N
XLogP3.46
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze (11S)-11-(4-hydroxyphenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one with MolForge

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Related Compounds

11-(3,4-difluorophenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one
CID 137192278
2-(3-hydroxy-4-methoxyphenyl)-20-oxa-6,7,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),5,9,14,16,18-octaen-21-one
CID 164576350
4-(9,13-dioxo-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaen-11-yl)benzonitrile
CID 139030803
2-(3-chlorophenyl)-20-oxa-5,6,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one
CID 137019051
13-pyridin-2-yl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one
CID 2945209
11-(3-chlorophenyl)-15-sulfanylidene-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17)-pentaene-9,13-dione
CID 139030793
12-(3-hydroxyphenyl)-15-oxa-5-thia-2,4,9-triazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),8,16,18,20-hexaene-10,14-dione
CID 156905714
(13R)-13-(4-heptoxyphenyl)-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one
CID 98221934
(13S)-13-(2-methoxyphenyl)-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one
CID 7345628
17-hydroxy-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),5,7,9,15(20),16,18-heptaen-3-one
CID 12735698
ethyl 2-(4-bromophenyl)-5-oxo-4-phenyl-1,4-dihydrochromeno[4,3-b]pyridine-3-carboxylate
CID 122232573
13-(3-bromo-4-hydroxy-5-methoxyphenyl)-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one
CID 3926468

Frequently Asked Questions

What is the IUPAC name of (11S)-11-(4-hydroxyphenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one?
The IUPAC name of (11S)-11-(4-hydroxyphenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one (CID 137085351) is (11S)-11-(4-hydroxyphenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one.
What is the SMILES notation for (11S)-11-(4-hydroxyphenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one?
The canonical SMILES for (11S)-11-(4-hydroxyphenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one is O=c1oc2ccccc2c2c1[C@@H](c1ccc(O)cc1)c1cn[nH]c1N2.
What is the InChIKey of (11S)-11-(4-hydroxyphenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one?
The InChIKey is FJJIDXCIAKDPSV-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H13N3O3/c23-11-7-5-10(6-8-11)15-13-9-20-22-18(13)21-17-12-3-1-2-4-14(12)25-19(24)16(15)17/h1-9,15,23H,(H2,20,21,22)/t15-/m0/s1.
What are the key properties of (11S)-11-(4-hydroxyphenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one?
(11S)-11-(4-hydroxyphenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one has a molecular weight of 331.33 g/mol, XLogP of 3.46, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-11-(4-hydroxyphenyl)-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,12(16),13-hexaen-9-one is sourced from PubChem (CID 137085351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).