N-(3-fluorophenyl)-N-phenyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-amine

C30H19FN2O — CID 163594931

IUPACN-(3-fluorophenyl)-N-phenyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-amine
SMILESFc1cccc(N(c2ccccc2)c2ccc3c(c2)-n2c4ccccc4c4cccc(c42)O3)c1
InChIInChI=1S/C30H19FN2O/c31-20-8-6-11-22(18-20)32(21-9-2-1-3-10-21)23-16-17-28-27(19-23)33-26-14-5-4-12-24(26)25-13-7-15-29(34-28)30(25)33/h1-19H
InChIKeyGSQDKBMUEMATGE-UHFFFAOYSA-N
MW442.49 g/mol
LogP8.50
Rot. Bonds3

About N-(3-fluorophenyl)-N-phenyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-amine

N-(3-fluorophenyl)-N-phenyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-amine (PubChem CID 163594931) has the molecular formula C30H19FN2O and a molecular weight of 442.49 g/mol. Its IUPAC name is N-(3-fluorophenyl)-N-phenyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-amine.

Molecular Properties

Compound NameN-(3-fluorophenyl)-N-phenyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-amine
PubChem CID163594931
Molecular FormulaC30H19FN2O
Molecular Weight442.49 g/mol
Exact Mass442.15
IUPAC NameN-(3-fluorophenyl)-N-phenyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-amine
SMILESFc1cccc(N(c2ccccc2)c2ccc3c(c2)-n2c4ccccc4c4cccc(c42)O3)c1
InChIInChI=1S/C30H19FN2O/c31-20-8-6-11-22(18-20)32(21-9-2-1-3-10-21)23-16-17-28-27(19-23)33-26-14-5-4-12-24(26)25-13-7-15-29(34-28)30(25)33/h1-19H
InChIKeyGSQDKBMUEMATGE-UHFFFAOYSA-N
XLogP8.50
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(3-fluorophenyl)-N-phenyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-N-phenyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-amine?
The IUPAC name of N-(3-fluorophenyl)-N-phenyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-amine (CID 163594931) is N-(3-fluorophenyl)-N-phenyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-amine.
What is the SMILES notation for N-(3-fluorophenyl)-N-phenyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-amine?
The canonical SMILES for N-(3-fluorophenyl)-N-phenyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-amine is Fc1cccc(N(c2ccccc2)c2ccc3c(c2)-n2c4ccccc4c4cccc(c42)O3)c1.
What is the InChIKey of N-(3-fluorophenyl)-N-phenyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-amine?
The InChIKey is GSQDKBMUEMATGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19FN2O/c31-20-8-6-11-22(18-20)32(21-9-2-1-3-10-21)23-16-17-28-27(19-23)33-26-14-5-4-12-24(26)25-13-7-15-29(34-28)30(25)33/h1-19H.
What are the key properties of N-(3-fluorophenyl)-N-phenyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-amine?
N-(3-fluorophenyl)-N-phenyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-amine has a molecular weight of 442.49 g/mol, XLogP of 8.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-N-phenyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-amine is sourced from PubChem (CID 163594931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).