N-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine

C21H21F4N3O — CID 22591052

IUPACN-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESFc1cc(Nc2cc3c4c(c2)C2CNCCC2N4CCOC3)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21F4N3O/c22-14-6-13(21(23,24)25)7-16(8-14)27-15-5-12-11-29-4-3-28-19-1-2-26-10-18(19)17(9-15)20(12)28/h5-9,18-19,26-27H,1-4,10-11H2
InChIKeyAGMMEAPRSNBLAK-UHFFFAOYSA-N
MW407.41 g/mol
LogP4.38
Rot. Bonds2

About N-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine

N-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (PubChem CID 22591052) has the molecular formula C21H21F4N3O and a molecular weight of 407.41 g/mol. Its IUPAC name is N-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine.

Molecular Properties

Compound NameN-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
PubChem CID22591052
Molecular FormulaC21H21F4N3O
Molecular Weight407.41 g/mol
Exact Mass407.16
IUPAC NameN-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESFc1cc(Nc2cc3c4c(c2)C2CNCCC2N4CCOC3)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21F4N3O/c22-14-6-13(21(23,24)25)7-16(8-14)27-15-5-12-11-29-4-3-28-19-1-2-26-10-18(19)17(9-15)20(12)28/h5-9,18-19,26-27H,1-4,10-11H2
InChIKeyAGMMEAPRSNBLAK-UHFFFAOYSA-N
XLogP4.38
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine with MolForge

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Related Compounds

[4-Phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-2-yl]methanamine
CID 11989582
N-methyl-1-[4-phenyl-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-2-yl]methanamine
CID 11989583
(7bR,11aS)-9-(cyclobutylmethyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-1,2,7b,8,9,10,11,11a-octahydro-4H-[1,4]oxazepino[6,5,4-hi]pyrido[4,3-b]indol-6-amine
CID 20627673
(11S,16R)-N-(2,6-difluorophenyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
CID 20627676
(11S,16R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-14-propan-2-yl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
CID 20627677
(11S,16R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-N,14-dimethyl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
CID 20627678
(11S,16R)-N-[3,5-bis(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
CID 20627679
2-N,2-N-dimethyl-1-N-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 20627715
N-[2-fluoro-3-(trifluoromethyl)phenyl]-14-methyl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
CID 22591057
N-[(3-fluorophenyl)methyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
CID 22591125
N-[2-fluoro-3-(trifluoromethyl)phenyl]-14-(3-methylbut-2-enyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
CID 22591130
N-[2-fluoro-5-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
CID 22591141

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The IUPAC name of N-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (CID 22591052) is N-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine.
What is the SMILES notation for N-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The canonical SMILES for N-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine is Fc1cc(Nc2cc3c4c(c2)C2CNCCC2N4CCOC3)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The InChIKey is AGMMEAPRSNBLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O/c22-14-6-13(21(23,24)25)7-16(8-14)27-15-5-12-11-29-4-3-28-19-1-2-26-10-18(19)17(9-15)20(12)28/h5-9,18-19,26-27H,1-4,10-11H2.
What are the key properties of N-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
N-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine has a molecular weight of 407.41 g/mol, XLogP of 4.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-5-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine is sourced from PubChem (CID 22591052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).