5-(azetidin-3-ylidenemethyl)-3H-1,3-benzoxazol-2-one;5-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-3H-1,3-benzoxazol-2-one;[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-imidazol-1-ylmethanone

C45H36F4N10O6 — CID 160554926

IUPAC5-(azetidin-3-ylidenemethyl)-3H-1,3-benzoxazol-2-one;5-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-3H-1,3-benzoxazol-2-one;[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-imidazol-1-ylmethanone
SMILESO=C(N1CC(=Cc2ccc3oc(=O)[nH]c3c2)C1)N1N=CC[C@H]1c1cc(F)cc(F)c1.O=C(N1N=CC[C@H]1c1cc(F)cc(F)c1)n1ccnc1.O=c1[nH]c2cc(C=C3CNC3)ccc2o1
InChIInChI=1S/C21H16F2N4O3.C13H10F2N4O.C11H10N2O2/c22-15-7-14(8-16(23)9-15)18-3-4-24-27(18)21(29)26-10-13(11-26)5-12-1-2-19-17(6-12)25-20(28)30-19;14-10-5-9(6-11(15)7-10)12-1-2-17-19(12)13(20)18-4-3-16-8-18;14-11-13-9-4-7(1-2-10(9)15-11)3-8-5-12-6-8/h1-2,4-9,18H,3,10-11H2,(H,25,28);2-8,12H,1H2;1-4,12H,5-6H2,(H,13,14)/t18-;12-;/m00./s1
InChIKeyQYOABRSEFAUSJA-WLEOJCQLSA-N
MW888.84 g/mol
LogP7.32
Rot. Bonds4

About 5-(azetidin-3-ylidenemethyl)-3H-1,3-benzoxazol-2-one;5-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-3H-1,3-benzoxazol-2-one;[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-imidazol-1-ylmethanone

5-(azetidin-3-ylidenemethyl)-3H-1,3-benzoxazol-2-one;5-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-3H-1,3-benzoxazol-2-one;[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-imidazol-1-ylmethanone (PubChem CID 160554926) has the molecular formula C45H36F4N10O6 and a molecular weight of 888.84 g/mol. Its IUPAC name is 5-(azetidin-3-ylidenemethyl)-3H-1,3-benzoxazol-2-one;5-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-3H-1,3-benzoxazol-2-one;[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-imidazol-1-ylmethanone.

Molecular Properties

Compound Name5-(azetidin-3-ylidenemethyl)-3H-1,3-benzoxazol-2-one;5-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-3H-1,3-benzoxazol-2-one;[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-imidazol-1-ylmethanone
PubChem CID160554926
Molecular FormulaC45H36F4N10O6
Molecular Weight888.84 g/mol
Exact Mass888.28
IUPAC Name5-(azetidin-3-ylidenemethyl)-3H-1,3-benzoxazol-2-one;5-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-3H-1,3-benzoxazol-2-one;[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-imidazol-1-ylmethanone
SMILESO=C(N1CC(=Cc2ccc3oc(=O)[nH]c3c2)C1)N1N=CC[C@H]1c1cc(F)cc(F)c1.O=C(N1N=CC[C@H]1c1cc(F)cc(F)c1)n1ccnc1.O=c1[nH]c2cc(C=C3CNC3)ccc2o1
InChIInChI=1S/C21H16F2N4O3.C13H10F2N4O.C11H10N2O2/c22-15-7-14(8-16(23)9-15)18-3-4-24-27(18)21(29)26-10-13(11-26)5-12-1-2-19-17(6-12)25-20(28)30-19;14-10-5-9(6-11(15)7-10)12-1-2-17-19(12)13(20)18-4-3-16-8-18;14-11-13-9-4-7(1-2-10(9)15-11)3-8-5-12-6-8/h1-2,4-9,18H,3,10-11H2,(H,25,28);2-8,12H,1H2;1-4,12H,5-6H2,(H,13,14)/t18-;12-;/m00./s1
InChIKeyQYOABRSEFAUSJA-WLEOJCQLSA-N
XLogP7.32
TPSA190.43 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.84
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 5-(azetidin-3-ylidenemethyl)-3H-1,3-benzoxazol-2-one;5-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-3H-1,3-benzoxazol-2-one;[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-imidazol-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-ylidenemethyl)-3H-1,3-benzoxazol-2-one;5-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-3H-1,3-benzoxazol-2-one;[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-imidazol-1-ylmethanone?
The IUPAC name of 5-(azetidin-3-ylidenemethyl)-3H-1,3-benzoxazol-2-one;5-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-3H-1,3-benzoxazol-2-one;[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-imidazol-1-ylmethanone (CID 160554926) is 5-(azetidin-3-ylidenemethyl)-3H-1,3-benzoxazol-2-one;5-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-3H-1,3-benzoxazol-2-one;[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-imidazol-1-ylmethanone.
What is the SMILES notation for 5-(azetidin-3-ylidenemethyl)-3H-1,3-benzoxazol-2-one;5-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-3H-1,3-benzoxazol-2-one;[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-imidazol-1-ylmethanone?
The canonical SMILES for 5-(azetidin-3-ylidenemethyl)-3H-1,3-benzoxazol-2-one;5-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-3H-1,3-benzoxazol-2-one;[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-imidazol-1-ylmethanone is O=C(N1CC(=Cc2ccc3oc(=O)[nH]c3c2)C1)N1N=CC[C@H]1c1cc(F)cc(F)c1.O=C(N1N=CC[C@H]1c1cc(F)cc(F)c1)n1ccnc1.O=c1[nH]c2cc(C=C3CNC3)ccc2o1.
What is the InChIKey of 5-(azetidin-3-ylidenemethyl)-3H-1,3-benzoxazol-2-one;5-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-3H-1,3-benzoxazol-2-one;[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-imidazol-1-ylmethanone?
The InChIKey is QYOABRSEFAUSJA-WLEOJCQLSA-N. The full InChI is InChI=1S/C21H16F2N4O3.C13H10F2N4O.C11H10N2O2/c22-15-7-14(8-16(23)9-15)18-3-4-24-27(18)21(29)26-10-13(11-26)5-12-1-2-19-17(6-12)25-20(28)30-19;14-10-5-9(6-11(15)7-10)12-1-2-17-19(12)13(20)18-4-3-16-8-18;14-11-13-9-4-7(1-2-10(9)15-11)3-8-5-12-6-8/h1-2,4-9,18H,3,10-11H2,(H,25,28);2-8,12H,1H2;1-4,12H,5-6H2,(H,13,14)/t18-;12-;/m00./s1.
What are the key properties of 5-(azetidin-3-ylidenemethyl)-3H-1,3-benzoxazol-2-one;5-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-3H-1,3-benzoxazol-2-one;[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-imidazol-1-ylmethanone?
5-(azetidin-3-ylidenemethyl)-3H-1,3-benzoxazol-2-one;5-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-3H-1,3-benzoxazol-2-one;[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-imidazol-1-ylmethanone has a molecular weight of 888.84 g/mol, XLogP of 7.32, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-ylidenemethyl)-3H-1,3-benzoxazol-2-one;5-[[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-ylidene]methyl]-3H-1,3-benzoxazol-2-one;[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-imidazol-1-ylmethanone is sourced from PubChem (CID 160554926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).