3-[3-(3-chloro-5-methylphenyl)-4-(1,7-diazaspiro[3.5]nonan-7-yl)cinnolin-6-yl]-5-fluorobenzamide

C29H27ClFN5O — CID 134255283

IUPAC3-[3-(3-chloro-5-methylphenyl)-4-(1,7-diazaspiro[3.5]nonan-7-yl)cinnolin-6-yl]-5-fluorobenzamide
SMILESCc1cc(Cl)cc(-c2nnc3ccc(-c4cc(F)cc(C(N)=O)c4)cc3c2N2CCC3(CCN3)CC2)c1
InChIInChI=1S/C29H27ClFN5O/c1-17-10-20(13-22(30)11-17)26-27(36-8-5-29(6-9-36)4-7-33-29)24-16-18(2-3-25(24)34-35-26)19-12-21(28(32)37)15-23(31)14-19/h2-3,10-16,33H,4-9H2,1H3,(H2,32,37)
InChIKeyFGQWTMXGXZGRIT-UHFFFAOYSA-N
MW516.02 g/mol
LogP5.50
Rot. Bonds4

About 3-[3-(3-chloro-5-methylphenyl)-4-(1,7-diazaspiro[3.5]nonan-7-yl)cinnolin-6-yl]-5-fluorobenzamide

3-[3-(3-chloro-5-methylphenyl)-4-(1,7-diazaspiro[3.5]nonan-7-yl)cinnolin-6-yl]-5-fluorobenzamide (PubChem CID 134255283) has the molecular formula C29H27ClFN5O and a molecular weight of 516.02 g/mol. Its IUPAC name is 3-[3-(3-chloro-5-methylphenyl)-4-(1,7-diazaspiro[3.5]nonan-7-yl)cinnolin-6-yl]-5-fluorobenzamide.

Molecular Properties

Compound Name3-[3-(3-chloro-5-methylphenyl)-4-(1,7-diazaspiro[3.5]nonan-7-yl)cinnolin-6-yl]-5-fluorobenzamide
PubChem CID134255283
Molecular FormulaC29H27ClFN5O
Molecular Weight516.02 g/mol
Exact Mass515.19
IUPAC Name3-[3-(3-chloro-5-methylphenyl)-4-(1,7-diazaspiro[3.5]nonan-7-yl)cinnolin-6-yl]-5-fluorobenzamide
SMILESCc1cc(Cl)cc(-c2nnc3ccc(-c4cc(F)cc(C(N)=O)c4)cc3c2N2CCC3(CCN3)CC2)c1
InChIInChI=1S/C29H27ClFN5O/c1-17-10-20(13-22(30)11-17)26-27(36-8-5-29(6-9-36)4-7-33-29)24-16-18(2-3-25(24)34-35-26)19-12-21(28(32)37)15-23(31)14-19/h2-3,10-16,33H,4-9H2,1H3,(H2,32,37)
InChIKeyFGQWTMXGXZGRIT-UHFFFAOYSA-N
XLogP5.50
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.02
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-5-methylphenyl)-4-(1,7-diazaspiro[3.5]nonan-7-yl)cinnolin-6-yl]-5-fluorobenzamide?
The IUPAC name of 3-[3-(3-chloro-5-methylphenyl)-4-(1,7-diazaspiro[3.5]nonan-7-yl)cinnolin-6-yl]-5-fluorobenzamide (CID 134255283) is 3-[3-(3-chloro-5-methylphenyl)-4-(1,7-diazaspiro[3.5]nonan-7-yl)cinnolin-6-yl]-5-fluorobenzamide.
What is the SMILES notation for 3-[3-(3-chloro-5-methylphenyl)-4-(1,7-diazaspiro[3.5]nonan-7-yl)cinnolin-6-yl]-5-fluorobenzamide?
The canonical SMILES for 3-[3-(3-chloro-5-methylphenyl)-4-(1,7-diazaspiro[3.5]nonan-7-yl)cinnolin-6-yl]-5-fluorobenzamide is Cc1cc(Cl)cc(-c2nnc3ccc(-c4cc(F)cc(C(N)=O)c4)cc3c2N2CCC3(CCN3)CC2)c1.
What is the InChIKey of 3-[3-(3-chloro-5-methylphenyl)-4-(1,7-diazaspiro[3.5]nonan-7-yl)cinnolin-6-yl]-5-fluorobenzamide?
The InChIKey is FGQWTMXGXZGRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5O/c1-17-10-20(13-22(30)11-17)26-27(36-8-5-29(6-9-36)4-7-33-29)24-16-18(2-3-25(24)34-35-26)19-12-21(28(32)37)15-23(31)14-19/h2-3,10-16,33H,4-9H2,1H3,(H2,32,37).
What are the key properties of 3-[3-(3-chloro-5-methylphenyl)-4-(1,7-diazaspiro[3.5]nonan-7-yl)cinnolin-6-yl]-5-fluorobenzamide?
3-[3-(3-chloro-5-methylphenyl)-4-(1,7-diazaspiro[3.5]nonan-7-yl)cinnolin-6-yl]-5-fluorobenzamide has a molecular weight of 516.02 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chloro-5-methylphenyl)-4-(1,7-diazaspiro[3.5]nonan-7-yl)cinnolin-6-yl]-5-fluorobenzamide is sourced from PubChem (CID 134255283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).