[(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyridin-2-ylphenyl)methanone

C27H24ClN5O — CID 57405986

IUPAC[(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyridin-2-ylphenyl)methanone
SMILESCc1ccc(-c2ccccn2)c(C(=O)N2CC[C@H]3CN(c4cnc5ccc(Cl)cc5n4)[C@H]3C2)c1
InChIInChI=1S/C27H24ClN5O/c1-17-5-7-20(22-4-2-3-10-29-22)21(12-17)27(34)32-11-9-18-15-33(25(18)16-32)26-14-30-23-8-6-19(28)13-24(23)31-26/h2-8,10,12-14,18,25H,9,11,15-16H2,1H3/t18-,25-/m0/s1
InChIKeyRUOQSWAQXUCGQQ-BVZFJXPGSA-N
MW469.98 g/mol
LogP5.00
Rot. Bonds3

About [(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyridin-2-ylphenyl)methanone

[(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyridin-2-ylphenyl)methanone (PubChem CID 57405986) has the molecular formula C27H24ClN5O and a molecular weight of 469.98 g/mol. Its IUPAC name is [(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyridin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyridin-2-ylphenyl)methanone
PubChem CID57405986
Molecular FormulaC27H24ClN5O
Molecular Weight469.98 g/mol
Exact Mass469.17
IUPAC Name[(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyridin-2-ylphenyl)methanone
SMILESCc1ccc(-c2ccccn2)c(C(=O)N2CC[C@H]3CN(c4cnc5ccc(Cl)cc5n4)[C@H]3C2)c1
InChIInChI=1S/C27H24ClN5O/c1-17-5-7-20(22-4-2-3-10-29-22)21(12-17)27(34)32-11-9-18-15-33(25(18)16-32)26-14-30-23-8-6-19(28)13-24(23)31-26/h2-8,10,12-14,18,25H,9,11,15-16H2,1H3/t18-,25-/m0/s1
InChIKeyRUOQSWAQXUCGQQ-BVZFJXPGSA-N
XLogP5.00
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.98
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyridin-2-ylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyridin-2-ylphenyl)methanone?
The IUPAC name of [(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyridin-2-ylphenyl)methanone (CID 57405986) is [(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyridin-2-ylphenyl)methanone.
What is the SMILES notation for [(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyridin-2-ylphenyl)methanone?
The canonical SMILES for [(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyridin-2-ylphenyl)methanone is Cc1ccc(-c2ccccn2)c(C(=O)N2CC[C@H]3CN(c4cnc5ccc(Cl)cc5n4)[C@H]3C2)c1.
What is the InChIKey of [(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyridin-2-ylphenyl)methanone?
The InChIKey is RUOQSWAQXUCGQQ-BVZFJXPGSA-N. The full InChI is InChI=1S/C27H24ClN5O/c1-17-5-7-20(22-4-2-3-10-29-22)21(12-17)27(34)32-11-9-18-15-33(25(18)16-32)26-14-30-23-8-6-19(28)13-24(23)31-26/h2-8,10,12-14,18,25H,9,11,15-16H2,1H3/t18-,25-/m0/s1.
What are the key properties of [(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyridin-2-ylphenyl)methanone?
[(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyridin-2-ylphenyl)methanone has a molecular weight of 469.98 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-8-(7-chloroquinoxalin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyridin-2-ylphenyl)methanone is sourced from PubChem (CID 57405986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).