5-chloro-2-fluoro-N-[6-[9-(quinolin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide

C36H36ClFN4O2 — CID 66701038

IUPAC5-chloro-2-fluoro-N-[6-[9-(quinolin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
SMILESO=C(NC1CCc2ccc(C(=O)N3CCC4(CCN(Cc5ccc6ncccc6c5)CC4)CC3)cc21)c1cc(Cl)ccc1F
InChIInChI=1S/C36H36ClFN4O2/c37-28-7-8-31(38)30(22-28)34(43)40-33-10-6-25-4-5-27(21-29(25)33)35(44)42-18-13-36(14-19-42)11-16-41(17-12-36)23-24-3-9-32-26(20-24)2-1-15-39-32/h1-5,7-9,15,20-22,33H,6,10-14,16-19,23H2,(H,40,43)
InChIKeyOVBSIXKGGYZINS-UHFFFAOYSA-N
MW611.16 g/mol
LogP6.96
Rot. Bonds5

About 5-chloro-2-fluoro-N-[6-[9-(quinolin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide

5-chloro-2-fluoro-N-[6-[9-(quinolin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide (PubChem CID 66701038) has the molecular formula C36H36ClFN4O2 and a molecular weight of 611.16 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-[6-[9-(quinolin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-[6-[9-(quinolin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
PubChem CID66701038
Molecular FormulaC36H36ClFN4O2
Molecular Weight611.16 g/mol
Exact Mass610.25
IUPAC Name5-chloro-2-fluoro-N-[6-[9-(quinolin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
SMILESO=C(NC1CCc2ccc(C(=O)N3CCC4(CCN(Cc5ccc6ncccc6c5)CC4)CC3)cc21)c1cc(Cl)ccc1F
InChIInChI=1S/C36H36ClFN4O2/c37-28-7-8-31(38)30(22-28)34(43)40-33-10-6-25-4-5-27(21-29(25)33)35(44)42-18-13-36(14-19-42)11-16-41(17-12-36)23-24-3-9-32-26(20-24)2-1-15-39-32/h1-5,7-9,15,20-22,33H,6,10-14,16-19,23H2,(H,40,43)
InChIKeyOVBSIXKGGYZINS-UHFFFAOYSA-N
XLogP6.96
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.16
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-chloro-2-fluoro-N-[6-[9-(quinolin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-[6-[9-(quinolin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
The IUPAC name of 5-chloro-2-fluoro-N-[6-[9-(quinolin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide (CID 66701038) is 5-chloro-2-fluoro-N-[6-[9-(quinolin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-[6-[9-(quinolin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
The canonical SMILES for 5-chloro-2-fluoro-N-[6-[9-(quinolin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide is O=C(NC1CCc2ccc(C(=O)N3CCC4(CCN(Cc5ccc6ncccc6c5)CC4)CC3)cc21)c1cc(Cl)ccc1F.
What is the InChIKey of 5-chloro-2-fluoro-N-[6-[9-(quinolin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
The InChIKey is OVBSIXKGGYZINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClFN4O2/c37-28-7-8-31(38)30(22-28)34(43)40-33-10-6-25-4-5-27(21-29(25)33)35(44)42-18-13-36(14-19-42)11-16-41(17-12-36)23-24-3-9-32-26(20-24)2-1-15-39-32/h1-5,7-9,15,20-22,33H,6,10-14,16-19,23H2,(H,40,43).
What are the key properties of 5-chloro-2-fluoro-N-[6-[9-(quinolin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
5-chloro-2-fluoro-N-[6-[9-(quinolin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide has a molecular weight of 611.16 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-[6-[9-(quinolin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide is sourced from PubChem (CID 66701038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).