7-fluoro-10-[3-(hydroxymethyl)-4-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-6-(oxomethylidene)-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

C37H41FN8O4 — CID 176533676

IUPAC7-fluoro-10-[3-(hydroxymethyl)-4-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-6-(oxomethylidene)-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
SMILESCN1C=C(c2ccnc(N3CCn4c5c(c(F)c4C3=O)CC(C)(C)C5)c2CO)C=C(Nc2ccc(N3CCN(C4COC4)CC3)nc2)C1=C=O
InChIInChI=1S/C37H41FN8O4/c1-37(2)15-27-30(16-37)45-12-13-46(36(49)34(45)33(27)38)35-28(19-47)26(6-7-39-35)23-14-29(31(20-48)42(3)18-23)41-24-4-5-32(40-17-24)44-10-8-43(9-11-44)25-21-50-22-25/h4-7,14,17-18,25,41,47H,8-13,15-16,19,21-22H2,1-3H3
InChIKeyHGWGMUKOXZUQKT-UHFFFAOYSA-N
MW680.79 g/mol
LogP3.21
Rot. Bonds7

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

7-fluoro-10-[3-(hydroxymethyl)-4-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-6-(oxomethylidene)-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (PubChem CID 176533676) has the molecular formula C37H41FN8O4 and a molecular weight of 680.79 g/mol. Its IUPAC name is 7-fluoro-10-[3-(hydroxymethyl)-4-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-6-(oxomethylidene)-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.

Molecular Properties

Compound Name7-fluoro-10-[3-(hydroxymethyl)-4-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-6-(oxomethylidene)-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
PubChem CID176533676
Molecular FormulaC37H41FN8O4
Molecular Weight680.79 g/mol
Exact Mass680.32
IUPAC Name7-fluoro-10-[3-(hydroxymethyl)-4-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-6-(oxomethylidene)-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
SMILESCN1C=C(c2ccnc(N3CCn4c5c(c(F)c4C3=O)CC(C)(C)C5)c2CO)C=C(Nc2ccc(N3CCN(C4COC4)CC3)nc2)C1=C=O
InChIInChI=1S/C37H41FN8O4/c1-37(2)15-27-30(16-37)45-12-13-46(36(49)34(45)33(27)38)35-28(19-47)26(6-7-39-35)23-14-29(31(20-48)42(3)18-23)41-24-4-5-32(40-17-24)44-10-8-43(9-11-44)25-21-50-22-25/h4-7,14,17-18,25,41,47H,8-13,15-16,19,21-22H2,1-3H3
InChIKeyHGWGMUKOXZUQKT-UHFFFAOYSA-N
XLogP3.21
TPSA119.30 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.79
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-10-[3-(hydroxymethyl)-4-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-6-(oxomethylidene)-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The IUPAC name of 7-fluoro-10-[3-(hydroxymethyl)-4-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-6-(oxomethylidene)-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (CID 176533676) is 7-fluoro-10-[3-(hydroxymethyl)-4-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-6-(oxomethylidene)-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.
What is the SMILES notation for 7-fluoro-10-[3-(hydroxymethyl)-4-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-6-(oxomethylidene)-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The canonical SMILES for 7-fluoro-10-[3-(hydroxymethyl)-4-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-6-(oxomethylidene)-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is CN1C=C(c2ccnc(N3CCn4c5c(c(F)c4C3=O)CC(C)(C)C5)c2CO)C=C(Nc2ccc(N3CCN(C4COC4)CC3)nc2)C1=C=O.
What is the InChIKey of 7-fluoro-10-[3-(hydroxymethyl)-4-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-6-(oxomethylidene)-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The InChIKey is HGWGMUKOXZUQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN8O4/c1-37(2)15-27-30(16-37)45-12-13-46(36(49)34(45)33(27)38)35-28(19-47)26(6-7-39-35)23-14-29(31(20-48)42(3)18-23)41-24-4-5-32(40-17-24)44-10-8-43(9-11-44)25-21-50-22-25/h4-7,14,17-18,25,41,47H,8-13,15-16,19,21-22H2,1-3H3.
What are the key properties of 7-fluoro-10-[3-(hydroxymethyl)-4-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-6-(oxomethylidene)-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
7-fluoro-10-[3-(hydroxymethyl)-4-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-6-(oxomethylidene)-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one has a molecular weight of 680.79 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-10-[3-(hydroxymethyl)-4-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-6-(oxomethylidene)-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is sourced from PubChem (CID 176533676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).