1-(4,7-difluoro-1-methylindazol-5-yl)-3-[(1R,8S)-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]imidazol-2-one

C27H24F3N7O2 — CID 177288914

IUPAC1-(4,7-difluoro-1-methylindazol-5-yl)-3-[(1R,8S)-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]imidazol-2-one
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4cc(F)c5c(cnn5C)c4F)c2=O)[C@@H]2COC[C@H](C3)N2)cc(C)c1F
InChIInChI=1S/C27H24F3N7O2/c1-13-6-16(7-14(2)23(13)29)37-26(22-19(33-37)8-15-11-39-12-20(22)32-15)36-5-4-35(27(36)38)21-9-18(28)25-17(24(21)30)10-31-34(25)3/h4-7,9-10,15,20,32H,8,11-12H2,1-3H3/t15-,20-/m0/s1
InChIKeyBSXHQCUAANXCKB-YWZLYKJASA-N
MW535.53 g/mol
LogP3.32
Rot. Bonds3

About 1-(4,7-difluoro-1-methylindazol-5-yl)-3-[(1R,8S)-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]imidazol-2-one

1-(4,7-difluoro-1-methylindazol-5-yl)-3-[(1R,8S)-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]imidazol-2-one (PubChem CID 177288914) has the molecular formula C27H24F3N7O2 and a molecular weight of 535.53 g/mol. Its IUPAC name is 1-(4,7-difluoro-1-methylindazol-5-yl)-3-[(1R,8S)-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]imidazol-2-one.

Molecular Properties

Compound Name1-(4,7-difluoro-1-methylindazol-5-yl)-3-[(1R,8S)-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]imidazol-2-one
PubChem CID177288914
Molecular FormulaC27H24F3N7O2
Molecular Weight535.53 g/mol
Exact Mass535.19
IUPAC Name1-(4,7-difluoro-1-methylindazol-5-yl)-3-[(1R,8S)-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]imidazol-2-one
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4cc(F)c5c(cnn5C)c4F)c2=O)[C@@H]2COC[C@H](C3)N2)cc(C)c1F
InChIInChI=1S/C27H24F3N7O2/c1-13-6-16(7-14(2)23(13)29)37-26(22-19(33-37)8-15-11-39-12-20(22)32-15)36-5-4-35(27(36)38)21-9-18(28)25-17(24(21)30)10-31-34(25)3/h4-7,9-10,15,20,32H,8,11-12H2,1-3H3/t15-,20-/m0/s1
InChIKeyBSXHQCUAANXCKB-YWZLYKJASA-N
XLogP3.32
TPSA83.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-(4,7-difluoro-1-methylindazol-5-yl)-3-[(1R,8S)-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]imidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4,7-difluoro-1-methylindazol-5-yl)-3-[(1R,8S)-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]imidazol-2-one?
The IUPAC name of 1-(4,7-difluoro-1-methylindazol-5-yl)-3-[(1R,8S)-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]imidazol-2-one (CID 177288914) is 1-(4,7-difluoro-1-methylindazol-5-yl)-3-[(1R,8S)-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]imidazol-2-one.
What is the SMILES notation for 1-(4,7-difluoro-1-methylindazol-5-yl)-3-[(1R,8S)-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]imidazol-2-one?
The canonical SMILES for 1-(4,7-difluoro-1-methylindazol-5-yl)-3-[(1R,8S)-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]imidazol-2-one is Cc1cc(-n2nc3c(c2-n2ccn(-c4cc(F)c5c(cnn5C)c4F)c2=O)[C@@H]2COC[C@H](C3)N2)cc(C)c1F.
What is the InChIKey of 1-(4,7-difluoro-1-methylindazol-5-yl)-3-[(1R,8S)-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]imidazol-2-one?
The InChIKey is BSXHQCUAANXCKB-YWZLYKJASA-N. The full InChI is InChI=1S/C27H24F3N7O2/c1-13-6-16(7-14(2)23(13)29)37-26(22-19(33-37)8-15-11-39-12-20(22)32-15)36-5-4-35(27(36)38)21-9-18(28)25-17(24(21)30)10-31-34(25)3/h4-7,9-10,15,20,32H,8,11-12H2,1-3H3/t15-,20-/m0/s1.
What are the key properties of 1-(4,7-difluoro-1-methylindazol-5-yl)-3-[(1R,8S)-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]imidazol-2-one?
1-(4,7-difluoro-1-methylindazol-5-yl)-3-[(1R,8S)-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]imidazol-2-one has a molecular weight of 535.53 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,7-difluoro-1-methylindazol-5-yl)-3-[(1R,8S)-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]imidazol-2-one is sourced from PubChem (CID 177288914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).