1,1,1-trifluoro-7-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)heptane-2,2-diol

C21H27F3N2O2 — CID 11732020

IUPAC1,1,1-trifluoro-7-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)heptane-2,2-diol
SMILESOC(O)(CCCCCNc1c2c(nc3ccccc13)CCCCC2)C(F)(F)F
InChIInChI=1S/C21H27F3N2O2/c22-21(23,24)20(27,28)13-7-2-8-14-25-19-15-9-3-1-4-11-17(15)26-18-12-6-5-10-16(18)19/h5-6,10,12,27-28H,1-4,7-9,11,13-14H2,(H,25,26)
InChIKeyNVOLHYFQYNFBIO-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.72
Rot. Bonds7

About 1,1,1-trifluoro-7-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)heptane-2,2-diol

1,1,1-trifluoro-7-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)heptane-2,2-diol (PubChem CID 11732020) has the molecular formula C21H27F3N2O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 1,1,1-trifluoro-7-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)heptane-2,2-diol.

Molecular Properties

Compound Name1,1,1-trifluoro-7-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)heptane-2,2-diol
PubChem CID11732020
Molecular FormulaC21H27F3N2O2
Molecular Weight396.45 g/mol
Exact Mass396.20
IUPAC Name1,1,1-trifluoro-7-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)heptane-2,2-diol
SMILESOC(O)(CCCCCNc1c2c(nc3ccccc13)CCCCC2)C(F)(F)F
InChIInChI=1S/C21H27F3N2O2/c22-21(23,24)20(27,28)13-7-2-8-14-25-19-15-9-3-1-4-11-17(15)26-18-12-6-5-10-16(18)19/h5-6,10,12,27-28H,1-4,7-9,11,13-14H2,(H,25,26)
InChIKeyNVOLHYFQYNFBIO-UHFFFAOYSA-N
XLogP4.72
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-7-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)heptane-2,2-diol?
The IUPAC name of 1,1,1-trifluoro-7-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)heptane-2,2-diol (CID 11732020) is 1,1,1-trifluoro-7-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)heptane-2,2-diol.
What is the SMILES notation for 1,1,1-trifluoro-7-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)heptane-2,2-diol?
The canonical SMILES for 1,1,1-trifluoro-7-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)heptane-2,2-diol is OC(O)(CCCCCNc1c2c(nc3ccccc13)CCCCC2)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-7-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)heptane-2,2-diol?
The InChIKey is NVOLHYFQYNFBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O2/c22-21(23,24)20(27,28)13-7-2-8-14-25-19-15-9-3-1-4-11-17(15)26-18-12-6-5-10-16(18)19/h5-6,10,12,27-28H,1-4,7-9,11,13-14H2,(H,25,26).
What are the key properties of 1,1,1-trifluoro-7-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)heptane-2,2-diol?
1,1,1-trifluoro-7-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)heptane-2,2-diol has a molecular weight of 396.45 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-7-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-ylamino)heptane-2,2-diol is sourced from PubChem (CID 11732020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).