8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-oxetane]-1-one

C26H28ClFN4O3 — CID 146270413

IUPAC8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-oxetane]-1-one
SMILESCC(C)Nc1cc(-c2cc3n(c2)CC2(COC2)CN(Cc2ccc(F)cc2CO)C3=O)c(Cl)cn1
InChIInChI=1S/C26H28ClFN4O3/c1-16(2)30-24-7-21(22(27)8-29-24)18-6-23-25(34)32(9-17-3-4-20(28)5-19(17)11-33)13-26(14-35-15-26)12-31(23)10-18/h3-8,10,16,33H,9,11-15H2,1-2H3,(H,29,30)
InChIKeyZKQIBUAXEJMBRJ-UHFFFAOYSA-N
MW498.99 g/mol
LogP4.33
Rot. Bonds6

About 8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-oxetane]-1-one

8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-oxetane]-1-one (PubChem CID 146270413) has the molecular formula C26H28ClFN4O3 and a molecular weight of 498.99 g/mol. Its IUPAC name is 8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-oxetane]-1-one.

Molecular Properties

Compound Name8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-oxetane]-1-one
PubChem CID146270413
Molecular FormulaC26H28ClFN4O3
Molecular Weight498.99 g/mol
Exact Mass498.18
IUPAC Name8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-oxetane]-1-one
SMILESCC(C)Nc1cc(-c2cc3n(c2)CC2(COC2)CN(Cc2ccc(F)cc2CO)C3=O)c(Cl)cn1
InChIInChI=1S/C26H28ClFN4O3/c1-16(2)30-24-7-21(22(27)8-29-24)18-6-23-25(34)32(9-17-3-4-20(28)5-19(17)11-33)13-26(14-35-15-26)12-31(23)10-18/h3-8,10,16,33H,9,11-15H2,1-2H3,(H,29,30)
InChIKeyZKQIBUAXEJMBRJ-UHFFFAOYSA-N
XLogP4.33
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5,5-bis(bromomethyl)-1,3-dioxane;2,2-bis(bromomethyl)propane-1,3-diol;4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-N-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide;8'-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2'-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]spiro[1,3-dioxane-5,4'-3,5-dihydropyrrolo[1,2-a][1,4]diazepine]-1'-one
CID 159627143
8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-4,4-bis(hydroxymethyl)-2-[[2-(hydroxymethyl)phenyl]methyl]-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one
CID 146270410
8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]-1'-methylspiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one;8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one
CID 159250050
7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[4,5-difluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 146270496
(6R)-2-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-7-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-6-(methoxymethyl)-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
CID 146270192
(3R)-7-[5-chloro-2-[(5-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 146270290
(3R)-7-[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 153371872
(3R)-7-[5-chloro-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 146270294
7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[(3-fluorophenyl)methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 146270387
[2-[[(3R)-7-[5-chloro-2-(1,2-oxazol-5-ylamino)-4-pyridinyl]-3-(methoxymethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorophenyl]methanol
CID 156654052
(3R)-7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 153371850
7-[5-chloro-2-(ethylamino)pyrimidin-4-yl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 146270472

Frequently Asked Questions

What is the IUPAC name of 8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-oxetane]-1-one?
The IUPAC name of 8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-oxetane]-1-one (CID 146270413) is 8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-oxetane]-1-one.
What is the SMILES notation for 8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-oxetane]-1-one?
The canonical SMILES for 8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-oxetane]-1-one is CC(C)Nc1cc(-c2cc3n(c2)CC2(COC2)CN(Cc2ccc(F)cc2CO)C3=O)c(Cl)cn1.
What is the InChIKey of 8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-oxetane]-1-one?
The InChIKey is ZKQIBUAXEJMBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN4O3/c1-16(2)30-24-7-21(22(27)8-29-24)18-6-23-25(34)32(9-17-3-4-20(28)5-19(17)11-33)13-26(14-35-15-26)12-31(23)10-18/h3-8,10,16,33H,9,11-15H2,1-2H3,(H,29,30).
What are the key properties of 8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-oxetane]-1-one?
8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-oxetane]-1-one has a molecular weight of 498.99 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-oxetane]-1-one is sourced from PubChem (CID 146270413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).