6-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-4H-1,4-benzoxazin-3-one

C22H18F2N4O3 — CID 158117987

IUPAC6-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C=C3CN(C(=O)N4N=CC[C@H]4c4cc(F)cc(F)c4)C3)cc2N1
InChIInChI=1S/C22H18F2N4O3/c23-16-7-15(8-17(24)9-16)19-3-4-25-28(19)22(30)27-10-14(11-27)5-13-1-2-20-18(6-13)26-21(29)12-31-20/h1-2,4-9,19H,3,10-12H2,(H,26,29)/t19-/m0/s1
InChIKeyFRGHVKZQAZOARR-IBGZPJMESA-N
MW424.41 g/mol
LogP3.55
Rot. Bonds2

About 6-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-4H-1,4-benzoxazin-3-one

6-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 158117987) has the molecular formula C22H18F2N4O3 and a molecular weight of 424.41 g/mol. Its IUPAC name is 6-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID158117987
Molecular FormulaC22H18F2N4O3
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Name6-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C=C3CN(C(=O)N4N=CC[C@H]4c4cc(F)cc(F)c4)C3)cc2N1
InChIInChI=1S/C22H18F2N4O3/c23-16-7-15(8-17(24)9-16)19-3-4-25-28(19)22(30)27-10-14(11-27)5-13-1-2-20-18(6-13)26-21(29)12-31-20/h1-2,4-9,19H,3,10-12H2,(H,26,29)/t19-/m0/s1
InChIKeyFRGHVKZQAZOARR-IBGZPJMESA-N
XLogP3.55
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-4H-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-4H-1,4-benzoxazin-3-one (CID 158117987) is 6-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C=C3CN(C(=O)N4N=CC[C@H]4c4cc(F)cc(F)c4)C3)cc2N1.
What is the InChIKey of 6-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is FRGHVKZQAZOARR-IBGZPJMESA-N. The full InChI is InChI=1S/C22H18F2N4O3/c23-16-7-15(8-17(24)9-16)19-3-4-25-28(19)22(30)27-10-14(11-27)5-13-1-2-20-18(6-13)26-21(29)12-31-20/h1-2,4-9,19H,3,10-12H2,(H,26,29)/t19-/m0/s1.
What are the key properties of 6-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-4H-1,4-benzoxazin-3-one?
6-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 424.41 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 158117987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).