[(1R,6S)-7-[(2,3-difluorophenyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone

C23H25F2N3O2 — CID 138807653

IUPAC[(1R,6S)-7-[(2,3-difluorophenyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone
SMILESCOc1nc2c(cc1C(=O)N1CC[C@H]3[C@@H](C1)CN3Cc1cccc(F)c1F)CCC2
InChIInChI=1S/C23H25F2N3O2/c1-30-22-17(10-14-4-3-7-19(14)26-22)23(29)27-9-8-20-16(12-27)13-28(20)11-15-5-2-6-18(24)21(15)25/h2,5-6,10,16,20H,3-4,7-9,11-13H2,1H3/t16-,20-/m0/s1
InChIKeyZVRDHSFYCUDSIC-JXFKEZNVSA-N
MW413.47 g/mol
LogP3.20
Rot. Bonds4

About [(1R,6S)-7-[(2,3-difluorophenyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone

[(1R,6S)-7-[(2,3-difluorophenyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone (PubChem CID 138807653) has the molecular formula C23H25F2N3O2 and a molecular weight of 413.47 g/mol. Its IUPAC name is [(1R,6S)-7-[(2,3-difluorophenyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[(1R,6S)-7-[(2,3-difluorophenyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone
PubChem CID138807653
Molecular FormulaC23H25F2N3O2
Molecular Weight413.47 g/mol
Exact Mass413.19
IUPAC Name[(1R,6S)-7-[(2,3-difluorophenyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone
SMILESCOc1nc2c(cc1C(=O)N1CC[C@H]3[C@@H](C1)CN3Cc1cccc(F)c1F)CCC2
InChIInChI=1S/C23H25F2N3O2/c1-30-22-17(10-14-4-3-7-19(14)26-22)23(29)27-9-8-20-16(12-27)13-28(20)11-15-5-2-6-18(24)21(15)25/h2,5-6,10,16,20H,3-4,7-9,11-13H2,1H3/t16-,20-/m0/s1
InChIKeyZVRDHSFYCUDSIC-JXFKEZNVSA-N
XLogP3.20
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,6S)-7-[(2,3-difluorophenyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-7-[(2,3-difluorophenyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone?
The IUPAC name of [(1R,6S)-7-[(2,3-difluorophenyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone (CID 138807653) is [(1R,6S)-7-[(2,3-difluorophenyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone.
What is the SMILES notation for [(1R,6S)-7-[(2,3-difluorophenyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone?
The canonical SMILES for [(1R,6S)-7-[(2,3-difluorophenyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone is COc1nc2c(cc1C(=O)N1CC[C@H]3[C@@H](C1)CN3Cc1cccc(F)c1F)CCC2.
What is the InChIKey of [(1R,6S)-7-[(2,3-difluorophenyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone?
The InChIKey is ZVRDHSFYCUDSIC-JXFKEZNVSA-N. The full InChI is InChI=1S/C23H25F2N3O2/c1-30-22-17(10-14-4-3-7-19(14)26-22)23(29)27-9-8-20-16(12-27)13-28(20)11-15-5-2-6-18(24)21(15)25/h2,5-6,10,16,20H,3-4,7-9,11-13H2,1H3/t16-,20-/m0/s1.
What are the key properties of [(1R,6S)-7-[(2,3-difluorophenyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone?
[(1R,6S)-7-[(2,3-difluorophenyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone has a molecular weight of 413.47 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-7-[(2,3-difluorophenyl)methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone is sourced from PubChem (CID 138807653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).