5-fluoro-2-[3-iodo-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3,7-diazabicyclo[4.2.0]octa-1(6),2,4-trien-8-one

C28H33FIN7O3 — CID 155030554

IUPAC5-fluoro-2-[3-iodo-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3,7-diazabicyclo[4.2.0]octa-1(6),2,4-trien-8-one
SMILESC=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc(N4CCN(C5COC5)C[C@@H]4C)c(I)c3)c3c(c2F)NC3=O)C1
InChIInChI=1S/C28H33FIN7O3/c1-3-22(38)36-8-4-5-18(13-36)32-27-24(29)25-23(28(39)33-25)26(34-27)31-17-6-7-21(20(30)11-17)37-10-9-35(12-16(37)2)19-14-40-15-19/h3,6-7,11,16,18-19H,1,4-5,8-10,12-15H2,2H3,(H,33,39)(H2,31,32,34)/t16-,18+/m0/s1
InChIKeyOGPYINOEHODEFQ-FUHWJXTLSA-N
MW661.52 g/mol
LogP3.63
Rot. Bonds7

About 5-fluoro-2-[3-iodo-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3,7-diazabicyclo[4.2.0]octa-1(6),2,4-trien-8-one

5-fluoro-2-[3-iodo-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3,7-diazabicyclo[4.2.0]octa-1(6),2,4-trien-8-one (PubChem CID 155030554) has the molecular formula C28H33FIN7O3 and a molecular weight of 661.52 g/mol. Its IUPAC name is 5-fluoro-2-[3-iodo-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3,7-diazabicyclo[4.2.0]octa-1(6),2,4-trien-8-one.

Molecular Properties

Compound Name5-fluoro-2-[3-iodo-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3,7-diazabicyclo[4.2.0]octa-1(6),2,4-trien-8-one
PubChem CID155030554
Molecular FormulaC28H33FIN7O3
Molecular Weight661.52 g/mol
Exact Mass661.17
IUPAC Name5-fluoro-2-[3-iodo-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3,7-diazabicyclo[4.2.0]octa-1(6),2,4-trien-8-one
SMILESC=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc(N4CCN(C5COC5)C[C@@H]4C)c(I)c3)c3c(c2F)NC3=O)C1
InChIInChI=1S/C28H33FIN7O3/c1-3-22(38)36-8-4-5-18(13-36)32-27-24(29)25-23(28(39)33-25)26(34-27)31-17-6-7-21(20(30)11-17)37-10-9-35(12-16(37)2)19-14-40-15-19/h3,6-7,11,16,18-19H,1,4-5,8-10,12-15H2,2H3,(H,33,39)(H2,31,32,34)/t16-,18+/m0/s1
InChIKeyOGPYINOEHODEFQ-FUHWJXTLSA-N
XLogP3.63
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.52
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[3-iodo-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3,7-diazabicyclo[4.2.0]octa-1(6),2,4-trien-8-one?
The IUPAC name of 5-fluoro-2-[3-iodo-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3,7-diazabicyclo[4.2.0]octa-1(6),2,4-trien-8-one (CID 155030554) is 5-fluoro-2-[3-iodo-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3,7-diazabicyclo[4.2.0]octa-1(6),2,4-trien-8-one.
What is the SMILES notation for 5-fluoro-2-[3-iodo-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3,7-diazabicyclo[4.2.0]octa-1(6),2,4-trien-8-one?
The canonical SMILES for 5-fluoro-2-[3-iodo-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3,7-diazabicyclo[4.2.0]octa-1(6),2,4-trien-8-one is C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc(N4CCN(C5COC5)C[C@@H]4C)c(I)c3)c3c(c2F)NC3=O)C1.
What is the InChIKey of 5-fluoro-2-[3-iodo-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3,7-diazabicyclo[4.2.0]octa-1(6),2,4-trien-8-one?
The InChIKey is OGPYINOEHODEFQ-FUHWJXTLSA-N. The full InChI is InChI=1S/C28H33FIN7O3/c1-3-22(38)36-8-4-5-18(13-36)32-27-24(29)25-23(28(39)33-25)26(34-27)31-17-6-7-21(20(30)11-17)37-10-9-35(12-16(37)2)19-14-40-15-19/h3,6-7,11,16,18-19H,1,4-5,8-10,12-15H2,2H3,(H,33,39)(H2,31,32,34)/t16-,18+/m0/s1.
What are the key properties of 5-fluoro-2-[3-iodo-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3,7-diazabicyclo[4.2.0]octa-1(6),2,4-trien-8-one?
5-fluoro-2-[3-iodo-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3,7-diazabicyclo[4.2.0]octa-1(6),2,4-trien-8-one has a molecular weight of 661.52 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[3-iodo-4-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3,7-diazabicyclo[4.2.0]octa-1(6),2,4-trien-8-one is sourced from PubChem (CID 155030554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).