8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-[2-(5-methoxy-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C31H25F2N5O3 — CID 121249776

IUPAC8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-[2-(5-methoxy-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCOc1ccc(-c2nc3nccc(-c4ccc(CN5CCOc6cc(C7CC7)cc(F)c6C5=O)c(F)c4)c3[nH]2)nc1
InChIInChI=1S/C31H25F2N5O3/c1-40-21-6-7-25(35-15-21)29-36-28-22(8-9-34-30(28)37-29)18-4-5-19(23(32)12-18)16-38-10-11-41-26-14-20(17-2-3-17)13-24(33)27(26)31(38)39/h4-9,12-15,17H,2-3,10-11,16H2,1H3,(H,34,36,37)
InChIKeyOSIUMCUMOLRQBT-UHFFFAOYSA-N
MW553.57 g/mol
LogP5.89
Rot. Bonds6

About 8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-[2-(5-methoxy-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-[2-(5-methoxy-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 121249776) has the molecular formula C31H25F2N5O3 and a molecular weight of 553.57 g/mol. Its IUPAC name is 8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-[2-(5-methoxy-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-[2-(5-methoxy-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID121249776
Molecular FormulaC31H25F2N5O3
Molecular Weight553.57 g/mol
Exact Mass553.19
IUPAC Name8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-[2-(5-methoxy-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCOc1ccc(-c2nc3nccc(-c4ccc(CN5CCOc6cc(C7CC7)cc(F)c6C5=O)c(F)c4)c3[nH]2)nc1
InChIInChI=1S/C31H25F2N5O3/c1-40-21-6-7-25(35-15-21)29-36-28-22(8-9-34-30(28)37-29)18-4-5-19(23(32)12-18)16-38-10-11-41-26-14-20(17-2-3-17)13-24(33)27(26)31(38)39/h4-9,12-15,17H,2-3,10-11,16H2,1H3,(H,34,36,37)
InChIKeyOSIUMCUMOLRQBT-UHFFFAOYSA-N
XLogP5.89
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.57
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-[2-(5-methoxy-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-[2-(5-methoxy-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-[2-(5-methoxy-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 121249776) is 8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-[2-(5-methoxy-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-[2-(5-methoxy-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-[2-(5-methoxy-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is COc1ccc(-c2nc3nccc(-c4ccc(CN5CCOc6cc(C7CC7)cc(F)c6C5=O)c(F)c4)c3[nH]2)nc1.
What is the InChIKey of 8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-[2-(5-methoxy-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is OSIUMCUMOLRQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F2N5O3/c1-40-21-6-7-25(35-15-21)29-36-28-22(8-9-34-30(28)37-29)18-4-5-19(23(32)12-18)16-38-10-11-41-26-14-20(17-2-3-17)13-24(33)27(26)31(38)39/h4-9,12-15,17H,2-3,10-11,16H2,1H3,(H,34,36,37).
What are the key properties of 8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-[2-(5-methoxy-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-[2-(5-methoxy-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 553.57 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-6-fluoro-4-[[2-fluoro-4-[2-(5-methoxy-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 121249776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).