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

C27H18BrNO4 — CID 3926468

IUPAC13-(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
SMILESCOc1cc(C2c3c(c4ccccc4oc3=O)Nc3ccc4ccccc4c32)cc(Br)c1O
InChIInChI=1S/C27H18BrNO4/c1-32-21-13-15(12-18(28)26(21)30)22-23-16-7-3-2-6-14(16)10-11-19(23)29-25-17-8-4-5-9-20(17)33-27(31)24(22)25/h2-13,22,29-30H,1H3
InChIKeyKOLKEFRAWGJERM-UHFFFAOYSA-N
MW500.35 g/mol
LogP6.66
Rot. Bonds2

About 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

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 (PubChem CID 3926468) has the molecular formula C27H18BrNO4 and a molecular weight of 500.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-(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
PubChem CID3926468
Molecular FormulaC27H18BrNO4
Molecular Weight500.35 g/mol
Exact Mass499.04
IUPAC Name13-(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
SMILESCOc1cc(C2c3c(c4ccccc4oc3=O)Nc3ccc4ccccc4c32)cc(Br)c1O
InChIInChI=1S/C27H18BrNO4/c1-32-21-13-15(12-18(28)26(21)30)22-23-16-7-3-2-6-14(16)10-11-19(23)29-25-17-8-4-5-9-20(17)33-27(31)24(22)25/h2-13,22,29-30H,1H3
InChIKeyKOLKEFRAWGJERM-UHFFFAOYSA-N
XLogP6.66
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.35
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
(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
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
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
(1S)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one
CID 673087
12-(3,4,5-trimethoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one
CID 91962315
18-(4-hydroxy-3-methoxyphenyl)-11,13,15-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17)-hexaene-14,16-dione
CID 4916739
5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,5,6-tetrahydro-1H-benzo[a]phenanthridin-4-one
CID 2849041
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
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852470
(1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27316461
ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 71754351

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C2c3c(c4ccccc4oc3=O)Nc3ccc4ccccc4c32)cc(Br)c1O.
What is the InChIKey of 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?
The InChIKey is KOLKEFRAWGJERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BrNO4/c1-32-21-13-15(12-18(28)26(21)30)22-23-16-7-3-2-6-14(16)10-11-19(23)29-25-17-8-4-5-9-20(17)33-27(31)24(22)25/h2-13,22,29-30H,1H3.
What are the key properties of 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?
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 has a molecular weight of 500.35 g/mol, XLogP of 6.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3926468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).