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

C27H18ClFN8O2 — CID 167650719

IUPAC9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
SMILESCc1noc2cc(C3=NC(F)=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)ccc12
InChIInChI=1S/C27H18ClFN8O2/c1-12-15-4-2-13(6-23(15)39-33-12)20-9-19(26(29)31-20)25-16-8-17(16)27-32-21(10-24(38)37(25)27)18-7-14(28)3-5-22(18)36-11-30-34-35-36/h2-7,10-11,16-17,25H,8-9H2,1H3
InChIKeyXXRYEDATQCTFLU-UHFFFAOYSA-N
MW540.95 g/mol
LogP4.72
Rot. Bonds4

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

9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (PubChem CID 167650719) has the molecular formula C27H18ClFN8O2 and a molecular weight of 540.95 g/mol. Its IUPAC name is 9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one.

Molecular Properties

Compound Name9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
PubChem CID167650719
Molecular FormulaC27H18ClFN8O2
Molecular Weight540.95 g/mol
Exact Mass540.12
IUPAC Name9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
SMILESCc1noc2cc(C3=NC(F)=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)ccc12
InChIInChI=1S/C27H18ClFN8O2/c1-12-15-4-2-13(6-23(15)39-33-12)20-9-19(26(29)31-20)25-16-8-17(16)27-32-21(10-24(38)37(25)27)18-7-14(28)3-5-22(18)36-11-30-34-35-36/h2-7,10-11,16-17,25H,8-9H2,1H3
InChIKeyXXRYEDATQCTFLU-UHFFFAOYSA-N
XLogP4.72
TPSA116.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.95
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The IUPAC name of 9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (CID 167650719) is 9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one.
What is the SMILES notation for 9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The canonical SMILES for 9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is Cc1noc2cc(C3=NC(F)=C(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)ccc12.
What is the InChIKey of 9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The InChIKey is XXRYEDATQCTFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClFN8O2/c1-12-15-4-2-13(6-23(15)39-33-12)20-9-19(26(29)31-20)25-16-8-17(16)27-32-21(10-24(38)37(25)27)18-7-14(28)3-5-22(18)36-11-30-34-35-36/h2-7,10-11,16-17,25H,8-9H2,1H3.
What are the key properties of 9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one has a molecular weight of 540.95 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-[5-fluoro-2-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is sourced from PubChem (CID 167650719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).