[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate

C38H34FN5O6 — CID 121249755

IUPAC[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2ccnc3nc(-c4ccc(C(=O)N5CCOCC5)cc4)[nH]c23)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O
InChIInChI=1S/C38H34FN5O6/c1-22(45)50-21-29-27(3-2-4-31(29)44-15-18-49-32-20-26(23-5-6-23)19-30(39)33(32)38(44)47)28-11-12-40-36-34(28)41-35(42-36)24-7-9-25(10-8-24)37(46)43-13-16-48-17-14-43/h2-4,7-12,19-20,23H,5-6,13-18,21H2,1H3,(H,40,41,42)
InChIKeyDWNVBTHJEHZMLR-UHFFFAOYSA-N
MW675.72 g/mol
LogP5.88
Rot. Bonds7

About [2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate

[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate (PubChem CID 121249755) has the molecular formula C38H34FN5O6 and a molecular weight of 675.72 g/mol. Its IUPAC name is [2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate
PubChem CID121249755
Molecular FormulaC38H34FN5O6
Molecular Weight675.72 g/mol
Exact Mass675.25
IUPAC Name[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2ccnc3nc(-c4ccc(C(=O)N5CCOCC5)cc4)[nH]c23)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O
InChIInChI=1S/C38H34FN5O6/c1-22(45)50-21-29-27(3-2-4-31(29)44-15-18-49-32-20-26(23-5-6-23)19-30(39)33(32)38(44)47)28-11-12-40-36-34(28)41-35(42-36)24-7-9-25(10-8-24)37(46)43-13-16-48-17-14-43/h2-4,7-12,19-20,23H,5-6,13-18,21H2,1H3,(H,40,41,42)
InChIKeyDWNVBTHJEHZMLR-UHFFFAOYSA-N
XLogP5.88
TPSA126.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.72
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

8-cyclopropyl-4-[3-[2-(C-ethenyl-N-methylcarbonimidoyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
CID 145061543
8-cyclopropyl-6-fluoro-4-[5-fluoro-2-(hydroxymethyl)-3-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 121249729
[2-(6-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-6-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate
CID 121249806
4-[3-[2-amino-3-(methylamino)-4-pyridinyl]-2-(hydroxymethyl)phenyl]-8-cyclopropyl-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
CID 163785780
1-[2-methyl-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]-3-(4-methylphenyl)imidazol-2-one
CID 121249781
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
1-(3,3-dimethyl-2H-1-benzofuran-6-yl)-2-[5-fluoro-2-methyl-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]ethanone
CID 157079261
CID 159334736
CID 159334736
8-cyclopropyl-4-[2-methyl-3-[6-[4-(3-oxopiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 90008286
[4-(6-chloro-7-iodo-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-morpholin-4-ylmethanone
CID 25028462
[4-[7-[3-(3-methoxypropoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-piperazin-1-ylmethanone
CID 143435161
4-[4-[3-(8-cyclopropyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid
CID 90054350

Frequently Asked Questions

What is the IUPAC name of [2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate?
The IUPAC name of [2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate (CID 121249755) is [2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate.
What is the SMILES notation for [2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate?
The canonical SMILES for [2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate is CC(=O)OCc1c(-c2ccnc3nc(-c4ccc(C(=O)N5CCOCC5)cc4)[nH]c23)cccc1N1CCOc2cc(C3CC3)cc(F)c2C1=O.
What is the InChIKey of [2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate?
The InChIKey is DWNVBTHJEHZMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34FN5O6/c1-22(45)50-21-29-27(3-2-4-31(29)44-15-18-49-32-20-26(23-5-6-23)19-30(39)33(32)38(44)47)28-11-12-40-36-34(28)41-35(42-36)24-7-9-25(10-8-24)37(46)43-13-16-48-17-14-43/h2-4,7-12,19-20,23H,5-6,13-18,21H2,1H3,(H,40,41,42).
What are the key properties of [2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate?
[2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate has a molecular weight of 675.72 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(8-cyclopropyl-6-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-6-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl acetate is sourced from PubChem (CID 121249755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).