2-(7-fluoro-4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde

C37H41FN8O4 — CID 162518187

IUPAC2-(7-fluoro-4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c6c(c(F)c5C4=O)CC(C)(C)C6)c3C=O)cn(C)c2=O)nc1
InChIInChI=1S/C37H41FN8O4/c1-22-17-43(25-20-50-21-25)9-10-44(22)24-5-6-31(40-16-24)41-29-13-23(18-42(4)35(29)48)26-7-8-39-34(28(26)19-47)46-12-11-45-30-15-37(2,3)14-27(30)32(38)33(45)36(46)49/h5-8,13,16,18-19,22,25H,9-12,14-15,17,20-21H2,1-4H3,(H,40,41)/t22-/m0/s1
InChIKeyVWDNYGSUGIUHLV-QFIPXVFZSA-N
MW680.79 g/mol
LogP4.03
Rot. Bonds7

About 2-(7-fluoro-4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde

2-(7-fluoro-4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde (PubChem CID 162518187) has the molecular formula C37H41FN8O4 and a molecular weight of 680.79 g/mol. Its IUPAC name is 2-(7-fluoro-4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-(7-fluoro-4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde
PubChem CID162518187
Molecular FormulaC37H41FN8O4
Molecular Weight680.79 g/mol
Exact Mass680.32
IUPAC Name2-(7-fluoro-4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c6c(c(F)c5C4=O)CC(C)(C)C6)c3C=O)cn(C)c2=O)nc1
InChIInChI=1S/C37H41FN8O4/c1-22-17-43(25-20-50-21-25)9-10-44(22)24-5-6-31(40-16-24)41-29-13-23(18-42(4)35(29)48)26-7-8-39-34(28(26)19-47)46-12-11-45-30-15-37(2,3)14-27(30)32(38)33(45)36(46)49/h5-8,13,16,18-19,22,25H,9-12,14-15,17,20-21H2,1-4H3,(H,40,41)/t22-/m0/s1
InChIKeyVWDNYGSUGIUHLV-QFIPXVFZSA-N
XLogP4.03
TPSA117.83 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.79
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-(7-fluoro-4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde?
The IUPAC name of 2-(7-fluoro-4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde (CID 162518187) is 2-(7-fluoro-4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde.
What is the SMILES notation for 2-(7-fluoro-4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde?
The canonical SMILES for 2-(7-fluoro-4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde is C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c6c(c(F)c5C4=O)CC(C)(C)C6)c3C=O)cn(C)c2=O)nc1.
What is the InChIKey of 2-(7-fluoro-4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde?
The InChIKey is VWDNYGSUGIUHLV-QFIPXVFZSA-N. The full InChI is InChI=1S/C37H41FN8O4/c1-22-17-43(25-20-50-21-25)9-10-44(22)24-5-6-31(40-16-24)41-29-13-23(18-42(4)35(29)48)26-7-8-39-34(28(26)19-47)46-12-11-45-30-15-37(2,3)14-27(30)32(38)33(45)36(46)49/h5-8,13,16,18-19,22,25H,9-12,14-15,17,20-21H2,1-4H3,(H,40,41)/t22-/m0/s1.
What are the key properties of 2-(7-fluoro-4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde?
2-(7-fluoro-4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde has a molecular weight of 680.79 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 162518187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).