N-[(2,5-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine

C18H12F2N8 — CID 135998104

IUPACN-[(2,5-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine
SMILESFc1ccc(F)c(CNc2ncc3c(n2)Nc2ccccc2-n2nnnc2-3)c1
InChIInChI=1S/C18H12F2N8/c19-11-5-6-13(20)10(7-11)8-21-18-22-9-12-16(24-18)23-14-3-1-2-4-15(14)28-17(12)25-26-27-28/h1-7,9H,8H2,(H2,21,22,23,24)
InChIKeyNBECFQZRXDAROQ-UHFFFAOYSA-N
MW378.35 g/mol
LogP3.07
Rot. Bonds3

About N-[(2,5-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine

N-[(2,5-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine (PubChem CID 135998104) has the molecular formula C18H12F2N8 and a molecular weight of 378.35 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine
PubChem CID135998104
Molecular FormulaC18H12F2N8
Molecular Weight378.35 g/mol
Exact Mass378.12
IUPAC NameN-[(2,5-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine
SMILESFc1ccc(F)c(CNc2ncc3c(n2)Nc2ccccc2-n2nnnc2-3)c1
InChIInChI=1S/C18H12F2N8/c19-11-5-6-13(20)10(7-11)8-21-18-22-9-12-16(24-18)23-14-3-1-2-4-15(14)28-17(12)25-26-27-28/h1-7,9H,8H2,(H2,21,22,23,24)
InChIKeyNBECFQZRXDAROQ-UHFFFAOYSA-N
XLogP3.07
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(2,5-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine with MolForge

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Related Compounds

N-[(3-fluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine
CID 135998054
N-(1-methylpiperidin-4-yl)-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine
CID 135998069
N-methyl-N-propyl-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine
CID 135998106
N-methyl-N-(2-pyridin-2-ylethyl)-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine
CID 135998096
13-[(3,4-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine
CID 58335150
4-N-[(2,5-difluorophenyl)methyl]-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80846346
4-fluoro-2-[1-(2-methoxyphenyl)tetrazol-5-yl]aniline
CID 61351479
N-[(2,5-difluorophenyl)methyl]-2-pyrazol-1-ylaniline
CID 43705653
2-[1-(2,3-difluorophenyl)tetrazol-5-yl]-4-fluoroaniline
CID 61376050
2-[[4-(2,4-difluorophenyl)-5-[1-(4-methylphenyl)tetrazol-5-yl]pyrimidin-2-yl]amino]acetic acid
CID 27056141
N-[(2,4-difluorophenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine
CID 46929263
N-[(2,5-difluorophenyl)methyl]-1H-benzimidazol-2-amine
CID 63795518

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine (CID 135998104) is N-[(2,5-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine is Fc1ccc(F)c(CNc2ncc3c(n2)Nc2ccccc2-n2nnnc2-3)c1.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine?
The InChIKey is NBECFQZRXDAROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N8/c19-11-5-6-13(20)10(7-11)8-21-18-22-9-12-16(24-18)23-14-3-1-2-4-15(14)28-17(12)25-26-27-28/h1-7,9H,8H2,(H2,21,22,23,24).
What are the key properties of N-[(2,5-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine?
N-[(2,5-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine has a molecular weight of 378.35 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine is sourced from PubChem (CID 135998104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).