4-(1,2-benzoxazol-3-yl)-3-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-2-hydroxy-1,2-dihydropyrrol-5-one

C22H17FN4O3 — CID 142456366

IUPAC4-(1,2-benzoxazol-3-yl)-3-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-2-hydroxy-1,2-dihydropyrrol-5-one
SMILESO=C1NC(O)C(c2cn3c4c(cc(F)cc24)CNCC3)=C1c1noc2ccccc12
InChIInChI=1S/C22H17FN4O3/c23-12-7-11-9-24-5-6-27-10-15(14(8-12)20(11)27)17-18(22(29)25-21(17)28)19-13-3-1-2-4-16(13)30-26-19/h1-4,7-8,10,21,24,28H,5-6,9H2,(H,25,29)
InChIKeyYGQGVSVUARKNSX-UHFFFAOYSA-N
MW404.40 g/mol
LogP2.38
Rot. Bonds2

About 4-(1,2-benzoxazol-3-yl)-3-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-2-hydroxy-1,2-dihydropyrrol-5-one

4-(1,2-benzoxazol-3-yl)-3-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-2-hydroxy-1,2-dihydropyrrol-5-one (PubChem CID 142456366) has the molecular formula C22H17FN4O3 and a molecular weight of 404.40 g/mol. Its IUPAC name is 4-(1,2-benzoxazol-3-yl)-3-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-2-hydroxy-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name4-(1,2-benzoxazol-3-yl)-3-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-2-hydroxy-1,2-dihydropyrrol-5-one
PubChem CID142456366
Molecular FormulaC22H17FN4O3
Molecular Weight404.40 g/mol
Exact Mass404.13
IUPAC Name4-(1,2-benzoxazol-3-yl)-3-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-2-hydroxy-1,2-dihydropyrrol-5-one
SMILESO=C1NC(O)C(c2cn3c4c(cc(F)cc24)CNCC3)=C1c1noc2ccccc12
InChIInChI=1S/C22H17FN4O3/c23-12-7-11-9-24-5-6-27-10-15(14(8-12)20(11)27)17-18(22(29)25-21(17)28)19-13-3-1-2-4-16(13)30-26-19/h1-4,7-8,10,21,24,28H,5-6,9H2,(H,25,29)
InChIKeyYGQGVSVUARKNSX-UHFFFAOYSA-N
XLogP2.38
TPSA92.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-(1,2-benzoxazol-3-yl)-3-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-2-hydroxy-1,2-dihydropyrrol-5-one with MolForge

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Launch Full Analysis

Related Compounds

3-(1,2-benzoxazol-3-yl)-4-[1-[2-(2H-imidazol-2-yl)ethyl]indol-3-yl]pyrrole-2,5-dione
CID 137645628
N-(2-(1H-indol-3-yl)ethyl)-2-(5-(4-fluorophenyl)isoxazol-3-yl)acetamide
CID 16878904
7-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-8-hydroxy-1-phenyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
CID 22444456
7-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-8-hydroxy-2-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,4-c]azepin-4-one
CID 22444486
7-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-8-hydroxy-1,3-dimethyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
CID 22444529
5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-8-hydroxy-1-phenyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
CID 22737975
1-benzyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-8-hydroxy-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
CID 22738055
5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-8-hydroxy-2-methyl-7,8-dihydro-6H-pyrrolo[3,4-c]azepin-4-one
CID 22738066
1-ethyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-8-hydroxy-3-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
CID 22738082
2-benzyl-5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-8-hydroxy-7,8-dihydro-6H-pyrrolo[3,4-c]azepin-4-one
CID 22738084
5-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-8-hydroxy-1,3-dimethyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
CID 22738108
7-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-8-hydroxy-1-methyl-5-propyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one
CID 67594523

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-benzoxazol-3-yl)-3-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-2-hydroxy-1,2-dihydropyrrol-5-one?
The IUPAC name of 4-(1,2-benzoxazol-3-yl)-3-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-2-hydroxy-1,2-dihydropyrrol-5-one (CID 142456366) is 4-(1,2-benzoxazol-3-yl)-3-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-2-hydroxy-1,2-dihydropyrrol-5-one.
What is the SMILES notation for 4-(1,2-benzoxazol-3-yl)-3-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-2-hydroxy-1,2-dihydropyrrol-5-one?
The canonical SMILES for 4-(1,2-benzoxazol-3-yl)-3-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-2-hydroxy-1,2-dihydropyrrol-5-one is O=C1NC(O)C(c2cn3c4c(cc(F)cc24)CNCC3)=C1c1noc2ccccc12.
What is the InChIKey of 4-(1,2-benzoxazol-3-yl)-3-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-2-hydroxy-1,2-dihydropyrrol-5-one?
The InChIKey is YGQGVSVUARKNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O3/c23-12-7-11-9-24-5-6-27-10-15(14(8-12)20(11)27)17-18(22(29)25-21(17)28)19-13-3-1-2-4-16(13)30-26-19/h1-4,7-8,10,21,24,28H,5-6,9H2,(H,25,29).
What are the key properties of 4-(1,2-benzoxazol-3-yl)-3-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-2-hydroxy-1,2-dihydropyrrol-5-one?
4-(1,2-benzoxazol-3-yl)-3-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-2-hydroxy-1,2-dihydropyrrol-5-one has a molecular weight of 404.40 g/mol, XLogP of 2.38, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-benzoxazol-3-yl)-3-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)-2-hydroxy-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 142456366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).