(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

C33H31NO3 — CID 98221934

IUPAC(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
SMILESCCCCCCCOc1ccc([C@H]2c3c(c4ccccc4oc3=O)Nc3ccc4ccccc4c32)cc1
InChIInChI=1S/C33H31NO3/c1-2-3-4-5-10-21-36-24-18-15-23(16-19-24)29-30-25-12-7-6-11-22(25)17-20-27(30)34-32-26-13-8-9-14-28(26)37-33(35)31(29)32/h6-9,11-20,29,34H,2-5,10,21H2,1H3/t29-/m1/s1
InChIKeyIXSDORBWIIRTAN-GDLZYMKVSA-N
MW489.62 g/mol
LogP8.53
Rot. Bonds8

About (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

(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 (PubChem CID 98221934) has the molecular formula C33H31NO3 and a molecular weight of 489.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98221934
Molecular FormulaC33H31NO3
Molecular Weight489.62 g/mol
Exact Mass489.23
IUPAC Name(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
SMILESCCCCCCCOc1ccc([C@H]2c3c(c4ccccc4oc3=O)Nc3ccc4ccccc4c32)cc1
InChIInChI=1S/C33H31NO3/c1-2-3-4-5-10-21-36-24-18-15-23(16-19-24)29-30-25-12-7-6-11-22(25)17-20-27(30)34-32-26-13-8-9-14-28(26)37-33(35)31(29)32/h6-9,11-20,29,34H,2-5,10,21H2,1H3/t29-/m1/s1
InChIKeyIXSDORBWIIRTAN-GDLZYMKVSA-N
XLogP8.53
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCOc1ccc([C@H]2c3c(c4ccccc4oc3=O)Nc3ccc4ccccc4c32)cc1.
What is the InChIKey of (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?
The InChIKey is IXSDORBWIIRTAN-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H31NO3/c1-2-3-4-5-10-21-36-24-18-15-23(16-19-24)29-30-25-12-7-6-11-22(25)17-20-27(30)34-32-26-13-8-9-14-28(26)37-33(35)31(29)32/h6-9,11-20,29,34H,2-5,10,21H2,1H3/t29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 489.62 g/mol, XLogP of 8.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98221934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).