4-[3-[[8-chloro-11-fluoro-16-(1,1,1-trifluoropropan-2-yl)-2,3,5,7,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl]oxy]propyl]morpholine

C21H21ClF4N6O2 — CID 144592532

IUPAC4-[3-[[8-chloro-11-fluoro-16-(1,1,1-trifluoropropan-2-yl)-2,3,5,7,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl]oxy]propyl]morpholine
SMILESCC(n1c2cc(OCCCN3CCOCC3)cc(F)c2c2c(Cl)nc3ncnn3c21)C(F)(F)F
InChIInChI=1S/C21H21ClF4N6O2/c1-12(21(24,25)26)31-15-10-13(34-6-2-3-30-4-7-33-8-5-30)9-14(23)16(15)17-18(22)29-20-27-11-28-32(20)19(17)31/h9-12H,2-8H2,1H3
InChIKeyQWCADTLRMPVDGX-UHFFFAOYSA-N
MW500.88 g/mol
LogP4.25
Rot. Bonds6

About 4-[3-[[8-chloro-11-fluoro-16-(1,1,1-trifluoropropan-2-yl)-2,3,5,7,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl]oxy]propyl]morpholine

4-[3-[[8-chloro-11-fluoro-16-(1,1,1-trifluoropropan-2-yl)-2,3,5,7,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl]oxy]propyl]morpholine (PubChem CID 144592532) has the molecular formula C21H21ClF4N6O2 and a molecular weight of 500.88 g/mol. Its IUPAC name is 4-[3-[[8-chloro-11-fluoro-16-(1,1,1-trifluoropropan-2-yl)-2,3,5,7,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl]oxy]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[[8-chloro-11-fluoro-16-(1,1,1-trifluoropropan-2-yl)-2,3,5,7,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl]oxy]propyl]morpholine
PubChem CID144592532
Molecular FormulaC21H21ClF4N6O2
Molecular Weight500.88 g/mol
Exact Mass500.14
IUPAC Name4-[3-[[8-chloro-11-fluoro-16-(1,1,1-trifluoropropan-2-yl)-2,3,5,7,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl]oxy]propyl]morpholine
SMILESCC(n1c2cc(OCCCN3CCOCC3)cc(F)c2c2c(Cl)nc3ncnn3c21)C(F)(F)F
InChIInChI=1S/C21H21ClF4N6O2/c1-12(21(24,25)26)31-15-10-13(34-6-2-3-30-4-7-33-8-5-30)9-14(23)16(15)17-18(22)29-20-27-11-28-32(20)19(17)31/h9-12H,2-8H2,1H3
InChIKeyQWCADTLRMPVDGX-UHFFFAOYSA-N
XLogP4.25
TPSA69.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.88
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-[[8-chloro-11-fluoro-16-(1,1,1-trifluoropropan-2-yl)-2,3,5,7,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl]oxy]propyl]morpholine with MolForge

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Related Compounds

2-[4-[3-[(2-chloro-4-methyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-1-methylimidazol-2-yl]propan-2-ol
CID 166871686
7-Methoxy-4-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methoxy]quinoline
CID 57691176
4-[(8-Fluoro-6-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methoxy]-7-methoxyquinoline
CID 57691250
US10266548, Example 10-2
CID 89495342
7-[[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoro-N-(2-methoxyethyl)quinolin-4-amine
CID 156731597
US10954240, Example 24
CID 118930222
1-[1-[6-Chloro-1-(3-methoxyphenyl)indazol-3-yl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 177382840
3-[4-(Difluoromethoxy)phenyl]-5-(1-methylindazol-6-yl)oxy-[1,2,4]triazolo[4,3-a]pyrazine
CID 76322238
3-[4-(Difluoromethoxy)phenyl]-5-(2-methylindazol-6-yl)oxy-[1,2,4]triazolo[4,3-a]pyrazine
CID 76329435
US10172858, Table 2.59
CID 136088588
1-[3-[3-(4-fluorophenyl)pyrazolo[5,4-b]pyridin-1-yl]phenoxy]-N,N-dimethylpropan-2-amine
CID 14796375
2-[3-[3-(4-fluorophenyl)pyrazolo[5,4-b]pyridin-1-yl]phenoxy]-N,N-dimethylpropan-1-amine
CID 14796377

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[8-chloro-11-fluoro-16-(1,1,1-trifluoropropan-2-yl)-2,3,5,7,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl]oxy]propyl]morpholine?
The IUPAC name of 4-[3-[[8-chloro-11-fluoro-16-(1,1,1-trifluoropropan-2-yl)-2,3,5,7,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl]oxy]propyl]morpholine (CID 144592532) is 4-[3-[[8-chloro-11-fluoro-16-(1,1,1-trifluoropropan-2-yl)-2,3,5,7,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl]oxy]propyl]morpholine.
What is the SMILES notation for 4-[3-[[8-chloro-11-fluoro-16-(1,1,1-trifluoropropan-2-yl)-2,3,5,7,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl]oxy]propyl]morpholine?
The canonical SMILES for 4-[3-[[8-chloro-11-fluoro-16-(1,1,1-trifluoropropan-2-yl)-2,3,5,7,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl]oxy]propyl]morpholine is CC(n1c2cc(OCCCN3CCOCC3)cc(F)c2c2c(Cl)nc3ncnn3c21)C(F)(F)F.
What is the InChIKey of 4-[3-[[8-chloro-11-fluoro-16-(1,1,1-trifluoropropan-2-yl)-2,3,5,7,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl]oxy]propyl]morpholine?
The InChIKey is QWCADTLRMPVDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF4N6O2/c1-12(21(24,25)26)31-15-10-13(34-6-2-3-30-4-7-33-8-5-30)9-14(23)16(15)17-18(22)29-20-27-11-28-32(20)19(17)31/h9-12H,2-8H2,1H3.
What are the key properties of 4-[3-[[8-chloro-11-fluoro-16-(1,1,1-trifluoropropan-2-yl)-2,3,5,7,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl]oxy]propyl]morpholine?
4-[3-[[8-chloro-11-fluoro-16-(1,1,1-trifluoropropan-2-yl)-2,3,5,7,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl]oxy]propyl]morpholine has a molecular weight of 500.88 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[8-chloro-11-fluoro-16-(1,1,1-trifluoropropan-2-yl)-2,3,5,7,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaen-13-yl]oxy]propyl]morpholine is sourced from PubChem (CID 144592532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).