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

C34H32FN5O5 — CID 121249695

IUPAC8-cyclopropyl-4-[[4-[2-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCc1cc(-c2ccnc3nc(-c4ccc(OCC(O)CO)cn4)[nH]c23)ccc1CN1CCOc2cc(C3CC3)cc(F)c2C1=O
InChIInChI=1S/C34H32FN5O5/c1-19-12-21(4-5-22(19)16-40-10-11-44-29-14-23(20-2-3-20)13-27(35)30(29)34(40)43)26-8-9-36-33-31(26)38-32(39-33)28-7-6-25(15-37-28)45-18-24(42)17-41/h4-9,12-15,20,24,41-42H,2-3,10-11,16-18H2,1H3,(H,36,38,39)
InChIKeyKHMKNZQOYXBKBS-UHFFFAOYSA-N
MW609.66 g/mol
LogP4.78
Rot. Bonds9

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

8-cyclopropyl-4-[[4-[2-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 121249695) has the molecular formula C34H32FN5O5 and a molecular weight of 609.66 g/mol. Its IUPAC name is 8-cyclopropyl-4-[[4-[2-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name8-cyclopropyl-4-[[4-[2-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID121249695
Molecular FormulaC34H32FN5O5
Molecular Weight609.66 g/mol
Exact Mass609.24
IUPAC Name8-cyclopropyl-4-[[4-[2-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCc1cc(-c2ccnc3nc(-c4ccc(OCC(O)CO)cn4)[nH]c23)ccc1CN1CCOc2cc(C3CC3)cc(F)c2C1=O
InChIInChI=1S/C34H32FN5O5/c1-19-12-21(4-5-22(19)16-40-10-11-44-29-14-23(20-2-3-20)13-27(35)30(29)34(40)43)26-8-9-36-33-31(26)38-32(39-33)28-7-6-25(15-37-28)45-18-24(42)17-41/h4-9,12-15,20,24,41-42H,2-3,10-11,16-18H2,1H3,(H,36,38,39)
InChIKeyKHMKNZQOYXBKBS-UHFFFAOYSA-N
XLogP4.78
TPSA133.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.66
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-4-[[4-[2-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 8-cyclopropyl-4-[[4-[2-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one (CID 121249695) is 8-cyclopropyl-4-[[4-[2-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 8-cyclopropyl-4-[[4-[2-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 8-cyclopropyl-4-[[4-[2-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one is Cc1cc(-c2ccnc3nc(-c4ccc(OCC(O)CO)cn4)[nH]c23)ccc1CN1CCOc2cc(C3CC3)cc(F)c2C1=O.
What is the InChIKey of 8-cyclopropyl-4-[[4-[2-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is KHMKNZQOYXBKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN5O5/c1-19-12-21(4-5-22(19)16-40-10-11-44-29-14-23(20-2-3-20)13-27(35)30(29)34(40)43)26-8-9-36-33-31(26)38-32(39-33)28-7-6-25(15-37-28)45-18-24(42)17-41/h4-9,12-15,20,24,41-42H,2-3,10-11,16-18H2,1H3,(H,36,38,39).
What are the key properties of 8-cyclopropyl-4-[[4-[2-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one?
8-cyclopropyl-4-[[4-[2-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 609.66 g/mol, XLogP of 4.78, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-4-[[4-[2-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 121249695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).