11-[4-(3,6-difluorocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

C36H20F2N2O — CID 164795495

IUPAC11-[4-(3,6-difluorocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
SMILESFc1ccc2c(c1)c1cc(F)ccc1n2-c1ccc(-c2ccc3c4ccccc4n4c3c2Oc2ccccc2-4)cc1
InChIInChI=1S/C36H20F2N2O/c37-22-11-17-31-28(19-22)29-20-23(38)12-18-32(29)39(31)24-13-9-21(10-14-24)25-15-16-27-26-5-1-2-6-30(26)40-33-7-3-4-8-34(33)41-36(25)35(27)40/h1-20H
InChIKeyHVVKIUYMHTUYEB-UHFFFAOYSA-N
MW534.57 g/mol
LogP9.93
Rot. Bonds2

About 11-[4-(3,6-difluorocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

11-[4-(3,6-difluorocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (PubChem CID 164795495) has the molecular formula C36H20F2N2O and a molecular weight of 534.57 g/mol. Its IUPAC name is 11-[4-(3,6-difluorocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.

Molecular Properties

Compound Name11-[4-(3,6-difluorocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
PubChem CID164795495
Molecular FormulaC36H20F2N2O
Molecular Weight534.57 g/mol
Exact Mass534.15
IUPAC Name11-[4-(3,6-difluorocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
SMILESFc1ccc2c(c1)c1cc(F)ccc1n2-c1ccc(-c2ccc3c4ccccc4n4c3c2Oc2ccccc2-4)cc1
InChIInChI=1S/C36H20F2N2O/c37-22-11-17-31-28(19-22)29-20-23(38)12-18-32(29)39(31)24-13-9-21(10-14-24)25-15-16-27-26-5-1-2-6-30(26)40-33-7-3-4-8-34(33)41-36(25)35(27)40/h1-20H
InChIKeyHVVKIUYMHTUYEB-UHFFFAOYSA-N
XLogP9.93
TPSA19.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.57
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 11-[4-(3,6-difluorocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[4-(3,6-difluorocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The IUPAC name of 11-[4-(3,6-difluorocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (CID 164795495) is 11-[4-(3,6-difluorocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.
What is the SMILES notation for 11-[4-(3,6-difluorocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The canonical SMILES for 11-[4-(3,6-difluorocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is Fc1ccc2c(c1)c1cc(F)ccc1n2-c1ccc(-c2ccc3c4ccccc4n4c3c2Oc2ccccc2-4)cc1.
What is the InChIKey of 11-[4-(3,6-difluorocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The InChIKey is HVVKIUYMHTUYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20F2N2O/c37-22-11-17-31-28(19-22)29-20-23(38)12-18-32(29)39(31)24-13-9-21(10-14-24)25-15-16-27-26-5-1-2-6-30(26)40-33-7-3-4-8-34(33)41-36(25)35(27)40/h1-20H.
What are the key properties of 11-[4-(3,6-difluorocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
11-[4-(3,6-difluorocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene has a molecular weight of 534.57 g/mol, XLogP of 9.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(3,6-difluorocarbazol-9-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 164795495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).