N-(3-bromocyclohexa-1,3-dien-1-yl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide

C25H26BrFN2O — CID 155419719

IUPACN-(3-bromocyclohexa-1,3-dien-1-yl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide
SMILESO=C(NC1=CC(Br)=CCC1)C1CCC12CCC(c1ccnc3ccc(F)cc13)CC2
InChIInChI=1S/C25H26BrFN2O/c26-17-2-1-3-19(14-17)29-24(30)22-8-12-25(22)10-6-16(7-11-25)20-9-13-28-23-5-4-18(27)15-21(20)23/h2,4-5,9,13-16,22H,1,3,6-8,10-12H2,(H,29,30)
InChIKeyAOTCFAKEVIUYNL-UHFFFAOYSA-N
MW469.40 g/mol
LogP6.50
Rot. Bonds3

About N-(3-bromocyclohexa-1,3-dien-1-yl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide

N-(3-bromocyclohexa-1,3-dien-1-yl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide (PubChem CID 155419719) has the molecular formula C25H26BrFN2O and a molecular weight of 469.40 g/mol. Its IUPAC name is N-(3-bromocyclohexa-1,3-dien-1-yl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide.

Molecular Properties

Compound NameN-(3-bromocyclohexa-1,3-dien-1-yl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide
PubChem CID155419719
Molecular FormulaC25H26BrFN2O
Molecular Weight469.40 g/mol
Exact Mass468.12
IUPAC NameN-(3-bromocyclohexa-1,3-dien-1-yl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide
SMILESO=C(NC1=CC(Br)=CCC1)C1CCC12CCC(c1ccnc3ccc(F)cc13)CC2
InChIInChI=1S/C25H26BrFN2O/c26-17-2-1-3-19(14-17)29-24(30)22-8-12-25(22)10-6-16(7-11-25)20-9-13-28-23-5-4-18(27)15-21(20)23/h2,4-5,9,13-16,22H,1,3,6-8,10-12H2,(H,29,30)
InChIKeyAOTCFAKEVIUYNL-UHFFFAOYSA-N
XLogP6.50
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.40
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-N-(4-cyclopropylphenyl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide
CID 138577029
1-[6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone
CID 155419813
(2S)-N-(5-chloro-2-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide
CID 155019173
(2S)-N-(6-chloro-3-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide
CID 147211398
N-(4-fluorophenyl)-7-(6-fluoroquinolin-4-yl)-1-oxaspiro[3.5]nonane-3-carboxamide
CID 147374433
4-(4-cyclopropylcyclohexyl)-6-fluoroquinoline
CID 154996564
N-(4-fluorophenyl)-6-(6-fluoroquinolin-4-yl)-1-azaspiro[2.5]octane-1-carboxamide
CID 155221367
2-(4-fluorophenyl)-1-[8-(6-fluoroquinolin-4-yl)-2-methyl-2-azaspiro[4.5]decan-4-yl]ethanone
CID 160791407
1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]cyclopropane-1-carboxylic acid
CID 138577002
2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-2-methylpropanoic acid
CID 121318207
7-(6-fluoroquinolin-4-yl)-N-(4-methylphenyl)-2-azaspiro[3.5]nonane-2-carboxamide
CID 155419707
methyl 2-[4-(6-fluoroquinolin-4-yl)cyclohexylidene]acetate
CID 138664999

Frequently Asked Questions

What is the IUPAC name of N-(3-bromocyclohexa-1,3-dien-1-yl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide?
The IUPAC name of N-(3-bromocyclohexa-1,3-dien-1-yl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide (CID 155419719) is N-(3-bromocyclohexa-1,3-dien-1-yl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide.
What is the SMILES notation for N-(3-bromocyclohexa-1,3-dien-1-yl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide?
The canonical SMILES for N-(3-bromocyclohexa-1,3-dien-1-yl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide is O=C(NC1=CC(Br)=CCC1)C1CCC12CCC(c1ccnc3ccc(F)cc13)CC2.
What is the InChIKey of N-(3-bromocyclohexa-1,3-dien-1-yl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide?
The InChIKey is AOTCFAKEVIUYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrFN2O/c26-17-2-1-3-19(14-17)29-24(30)22-8-12-25(22)10-6-16(7-11-25)20-9-13-28-23-5-4-18(27)15-21(20)23/h2,4-5,9,13-16,22H,1,3,6-8,10-12H2,(H,29,30).
What are the key properties of N-(3-bromocyclohexa-1,3-dien-1-yl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide?
N-(3-bromocyclohexa-1,3-dien-1-yl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide has a molecular weight of 469.40 g/mol, XLogP of 6.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromocyclohexa-1,3-dien-1-yl)-7-(6-fluoroquinolin-4-yl)spiro[3.5]nonane-3-carboxamide is sourced from PubChem (CID 155419719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).