7-[2-[9-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one

C26H17ClFN9O3 — CID 167066766

IUPAC7-[2-[9-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(-c3nc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)[nH]c3F)ccc2N1
InChIInChI=1S/C26H17ClFN9O3/c27-12-2-4-18(36-10-29-34-35-36)15(6-12)17-8-21(39)37-23(13-7-14(13)26(37)31-17)25-32-22(24(28)33-25)11-1-3-16-19(5-11)40-9-20(38)30-16/h1-6,8,10,13-14,23H,7,9H2,(H,30,38)(H,32,33)
InChIKeyXRSJIHCDHIRKAH-UHFFFAOYSA-N
MW557.93 g/mol
LogP3.11
Rot. Bonds4

About 7-[2-[9-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one

7-[2-[9-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 167066766) has the molecular formula C26H17ClFN9O3 and a molecular weight of 557.93 g/mol. Its IUPAC name is 7-[2-[9-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[2-[9-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID167066766
Molecular FormulaC26H17ClFN9O3
Molecular Weight557.93 g/mol
Exact Mass557.11
IUPAC Name7-[2-[9-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(-c3nc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)[nH]c3F)ccc2N1
InChIInChI=1S/C26H17ClFN9O3/c27-12-2-4-18(36-10-29-34-35-36)15(6-12)17-8-21(39)37-23(13-7-14(13)26(37)31-17)25-32-22(24(28)33-25)11-1-3-16-19(5-11)40-9-20(38)30-16/h1-6,8,10,13-14,23H,7,9H2,(H,30,38)(H,32,33)
InChIKeyXRSJIHCDHIRKAH-UHFFFAOYSA-N
XLogP3.11
TPSA145.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.93
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-[2-[9-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[9-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[2-[9-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 167066766) is 7-[2-[9-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[2-[9-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[2-[9-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2cc(-c3nc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)[nH]c3F)ccc2N1.
What is the InChIKey of 7-[2-[9-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is XRSJIHCDHIRKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClFN9O3/c27-12-2-4-18(36-10-29-34-35-36)15(6-12)17-8-21(39)37-23(13-7-14(13)26(37)31-17)25-32-22(24(28)33-25)11-1-3-16-19(5-11)40-9-20(38)30-16/h1-6,8,10,13-14,23H,7,9H2,(H,30,38)(H,32,33).
What are the key properties of 7-[2-[9-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one?
7-[2-[9-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 557.93 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[9-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 167066766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).