N,N-dibutyl-5-(4-fluorophenyl)-6,13-dioxa-4-azapentacyclo[10.7.1.03,7.08,20.014,19]icosa-1,3(7),4,8(20),9,11,14(19),15,17-nonaen-16-amine

C31H29FN2O2 — CID 59788856

IUPACN,N-dibutyl-5-(4-fluorophenyl)-6,13-dioxa-4-azapentacyclo[10.7.1.03,7.08,20.014,19]icosa-1,3(7),4,8(20),9,11,14(19),15,17-nonaen-16-amine
SMILESCCCCN(CCCC)c1ccc2c(c1)Oc1cccc3c1c-2cc1nc(-c2ccc(F)cc2)oc13
InChIInChI=1S/C31H29FN2O2/c1-3-5-16-34(17-6-4-2)22-14-15-23-25-19-26-30(36-31(33-26)20-10-12-21(32)13-11-20)24-8-7-9-27(29(24)25)35-28(23)18-22/h7-15,18-19H,3-6,16-17H2,1-2H3
InChIKeyYTYBDZMAVDVQBH-UHFFFAOYSA-N
MW480.58 g/mol
LogP8.97
Rot. Bonds8

About N,N-dibutyl-5-(4-fluorophenyl)-6,13-dioxa-4-azapentacyclo[10.7.1.03,7.08,20.014,19]icosa-1,3(7),4,8(20),9,11,14(19),15,17-nonaen-16-amine

N,N-dibutyl-5-(4-fluorophenyl)-6,13-dioxa-4-azapentacyclo[10.7.1.03,7.08,20.014,19]icosa-1,3(7),4,8(20),9,11,14(19),15,17-nonaen-16-amine (PubChem CID 59788856) has the molecular formula C31H29FN2O2 and a molecular weight of 480.58 g/mol. Its IUPAC name is N,N-dibutyl-5-(4-fluorophenyl)-6,13-dioxa-4-azapentacyclo[10.7.1.03,7.08,20.014,19]icosa-1,3(7),4,8(20),9,11,14(19),15,17-nonaen-16-amine.

Molecular Properties

Compound NameN,N-dibutyl-5-(4-fluorophenyl)-6,13-dioxa-4-azapentacyclo[10.7.1.03,7.08,20.014,19]icosa-1,3(7),4,8(20),9,11,14(19),15,17-nonaen-16-amine
PubChem CID59788856
Molecular FormulaC31H29FN2O2
Molecular Weight480.58 g/mol
Exact Mass480.22
IUPAC NameN,N-dibutyl-5-(4-fluorophenyl)-6,13-dioxa-4-azapentacyclo[10.7.1.03,7.08,20.014,19]icosa-1,3(7),4,8(20),9,11,14(19),15,17-nonaen-16-amine
SMILESCCCCN(CCCC)c1ccc2c(c1)Oc1cccc3c1c-2cc1nc(-c2ccc(F)cc2)oc13
InChIInChI=1S/C31H29FN2O2/c1-3-5-16-34(17-6-4-2)22-14-15-23-25-19-26-30(36-31(33-26)20-10-12-21(32)13-11-20)24-8-7-9-27(29(24)25)35-28(23)18-22/h7-15,18-19H,3-6,16-17H2,1-2H3
InChIKeyYTYBDZMAVDVQBH-UHFFFAOYSA-N
XLogP8.97
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.58
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N,N-dibutyl-5-(4-fluorophenyl)-6,13-dioxa-4-azapentacyclo[10.7.1.03,7.08,20.014,19]icosa-1,3(7),4,8(20),9,11,14(19),15,17-nonaen-16-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-5-(4-fluorophenyl)-6,13-dioxa-4-azapentacyclo[10.7.1.03,7.08,20.014,19]icosa-1,3(7),4,8(20),9,11,14(19),15,17-nonaen-16-amine?
The IUPAC name of N,N-dibutyl-5-(4-fluorophenyl)-6,13-dioxa-4-azapentacyclo[10.7.1.03,7.08,20.014,19]icosa-1,3(7),4,8(20),9,11,14(19),15,17-nonaen-16-amine (CID 59788856) is N,N-dibutyl-5-(4-fluorophenyl)-6,13-dioxa-4-azapentacyclo[10.7.1.03,7.08,20.014,19]icosa-1,3(7),4,8(20),9,11,14(19),15,17-nonaen-16-amine.
What is the SMILES notation for N,N-dibutyl-5-(4-fluorophenyl)-6,13-dioxa-4-azapentacyclo[10.7.1.03,7.08,20.014,19]icosa-1,3(7),4,8(20),9,11,14(19),15,17-nonaen-16-amine?
The canonical SMILES for N,N-dibutyl-5-(4-fluorophenyl)-6,13-dioxa-4-azapentacyclo[10.7.1.03,7.08,20.014,19]icosa-1,3(7),4,8(20),9,11,14(19),15,17-nonaen-16-amine is CCCCN(CCCC)c1ccc2c(c1)Oc1cccc3c1c-2cc1nc(-c2ccc(F)cc2)oc13.
What is the InChIKey of N,N-dibutyl-5-(4-fluorophenyl)-6,13-dioxa-4-azapentacyclo[10.7.1.03,7.08,20.014,19]icosa-1,3(7),4,8(20),9,11,14(19),15,17-nonaen-16-amine?
The InChIKey is YTYBDZMAVDVQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN2O2/c1-3-5-16-34(17-6-4-2)22-14-15-23-25-19-26-30(36-31(33-26)20-10-12-21(32)13-11-20)24-8-7-9-27(29(24)25)35-28(23)18-22/h7-15,18-19H,3-6,16-17H2,1-2H3.
What are the key properties of N,N-dibutyl-5-(4-fluorophenyl)-6,13-dioxa-4-azapentacyclo[10.7.1.03,7.08,20.014,19]icosa-1,3(7),4,8(20),9,11,14(19),15,17-nonaen-16-amine?
N,N-dibutyl-5-(4-fluorophenyl)-6,13-dioxa-4-azapentacyclo[10.7.1.03,7.08,20.014,19]icosa-1,3(7),4,8(20),9,11,14(19),15,17-nonaen-16-amine has a molecular weight of 480.58 g/mol, XLogP of 8.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-5-(4-fluorophenyl)-6,13-dioxa-4-azapentacyclo[10.7.1.03,7.08,20.014,19]icosa-1,3(7),4,8(20),9,11,14(19),15,17-nonaen-16-amine is sourced from PubChem (CID 59788856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).