[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(1-hydroxypropan-2-ylamino)azetidin-1-yl]methanone

C22H23FN4O2 — CID 175835453

IUPAC[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(1-hydroxypropan-2-ylamino)azetidin-1-yl]methanone
SMILESCC(CO)NC1CN(C(=O)c2cc(Cc3nncc4ccccc34)ccc2F)C1
InChIInChI=1S/C22H23FN4O2/c1-14(13-28)25-17-11-27(12-17)22(29)19-8-15(6-7-20(19)23)9-21-18-5-3-2-4-16(18)10-24-26-21/h2-8,10,14,17,25,28H,9,11-13H2,1H3
InChIKeyXGJYCUDHOGYVPS-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.15
Rot. Bonds6

About [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(1-hydroxypropan-2-ylamino)azetidin-1-yl]methanone

[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(1-hydroxypropan-2-ylamino)azetidin-1-yl]methanone (PubChem CID 175835453) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(1-hydroxypropan-2-ylamino)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(1-hydroxypropan-2-ylamino)azetidin-1-yl]methanone
PubChem CID175835453
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(1-hydroxypropan-2-ylamino)azetidin-1-yl]methanone
SMILESCC(CO)NC1CN(C(=O)c2cc(Cc3nncc4ccccc34)ccc2F)C1
InChIInChI=1S/C22H23FN4O2/c1-14(13-28)25-17-11-27(12-17)22(29)19-8-15(6-7-20(19)23)9-21-18-5-3-2-4-16(18)10-24-26-21/h2-8,10,14,17,25,28H,9,11-13H2,1H3
InChIKeyXGJYCUDHOGYVPS-UHFFFAOYSA-N
XLogP2.15
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone
CID 174800688
[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(pyridin-4-ylmethylamino)azetidin-1-yl]methanone
CID 174969691
[3-(cyclopropylamino)pyrrolidin-1-yl]-[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]methanone
CID 174969699
[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-[[1-(trifluoromethyl)cyclobutyl]amino]azetidin-1-yl]methanone
CID 163575590
[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-[methyl(pyridin-2-ylmethyl)amino]azetidin-1-yl]methanone
CID 163894657
[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[(3S)-3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone
CID 175329938
4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 76683769
(5-chloro-2-fluorophenyl)-(4-phthalazin-1-ylpiperazin-1-yl)methanone
CID 78899109
[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methylcarbamic acid
CID 175389353
4-[[4-fluoro-3-[3-[[(2-methylcyclopropyl)amino]methyl]azetidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 167014969
4-[[4-fluoro-3-[2-[(6-methyl-2-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 126699570
4-[[3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 56832818

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(1-hydroxypropan-2-ylamino)azetidin-1-yl]methanone?
The IUPAC name of [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(1-hydroxypropan-2-ylamino)azetidin-1-yl]methanone (CID 175835453) is [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(1-hydroxypropan-2-ylamino)azetidin-1-yl]methanone.
What is the SMILES notation for [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(1-hydroxypropan-2-ylamino)azetidin-1-yl]methanone?
The canonical SMILES for [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(1-hydroxypropan-2-ylamino)azetidin-1-yl]methanone is CC(CO)NC1CN(C(=O)c2cc(Cc3nncc4ccccc34)ccc2F)C1.
What is the InChIKey of [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(1-hydroxypropan-2-ylamino)azetidin-1-yl]methanone?
The InChIKey is XGJYCUDHOGYVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-14(13-28)25-17-11-27(12-17)22(29)19-8-15(6-7-20(19)23)9-21-18-5-3-2-4-16(18)10-24-26-21/h2-8,10,14,17,25,28H,9,11-13H2,1H3.
What are the key properties of [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(1-hydroxypropan-2-ylamino)azetidin-1-yl]methanone?
[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(1-hydroxypropan-2-ylamino)azetidin-1-yl]methanone has a molecular weight of 394.45 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(1-hydroxypropan-2-ylamino)azetidin-1-yl]methanone is sourced from PubChem (CID 175835453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).