3-[7-[4-[[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

C44H49ClF2N10O4 — CID 170434208

IUPAC3-[7-[4-[[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESCn1nc(C2CCC(=O)NC2=O)c2cccc(N3CCC(CN4CCN(c5cc(Nc6ccc7c(c6)c6c(c(=O)n7C)OCC(F)(F)[C@H](C7CC7)N6)c(Cl)cn5)CC4)CC3)c21
InChIInChI=1S/C44H49ClF2N10O4/c1-53-33-10-8-27(20-30(33)38-40(43(53)60)61-24-44(46,47)41(51-38)26-6-7-26)49-32-21-35(48-22-31(32)45)57-18-16-55(17-19-57)23-25-12-14-56(15-13-25)34-5-3-4-28-37(52-54(2)39(28)34)29-9-11-36(58)50-42(29)59/h3-5,8,10,20-22,25-26,29,41,51H,6-7,9,11-19,23-24H2,1-2H3,(H,48,49)(H,50,58,59)/t29?,41-/m0/s1
InChIKeyOQGXIIXONTUDHE-MJYMIMKXSA-N
MW855.39 g/mol
LogP5.99
Rot. Bonds8

About 3-[7-[4-[[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[7-[4-[[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 170434208) has the molecular formula C44H49ClF2N10O4 and a molecular weight of 855.39 g/mol. Its IUPAC name is 3-[7-[4-[[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[4-[[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
PubChem CID170434208
Molecular FormulaC44H49ClF2N10O4
Molecular Weight855.39 g/mol
Exact Mass854.36
IUPAC Name3-[7-[4-[[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESCn1nc(C2CCC(=O)NC2=O)c2cccc(N3CCC(CN4CCN(c5cc(Nc6ccc7c(c6)c6c(c(=O)n7C)OCC(F)(F)[C@H](C7CC7)N6)c(Cl)cn5)CC4)CC3)c21
InChIInChI=1S/C44H49ClF2N10O4/c1-53-33-10-8-27(20-30(33)38-40(43(53)60)61-24-44(46,47)41(51-38)26-6-7-26)49-32-21-35(48-22-31(32)45)57-18-16-55(17-19-57)23-25-12-14-56(15-13-25)34-5-3-4-28-37(52-54(2)39(28)34)29-9-11-36(58)50-42(29)59/h3-5,8,10,20-22,25-26,29,41,51H,6-7,9,11-19,23-24H2,1-2H3,(H,48,49)(H,50,58,59)/t29?,41-/m0/s1
InChIKeyOQGXIIXONTUDHE-MJYMIMKXSA-N
XLogP5.99
TPSA141.89 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.39
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[7-[4-[[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-[[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[4-[[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 170434208) is 3-[7-[4-[[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[4-[[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[4-[[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2cccc(N3CCC(CN4CCN(c5cc(Nc6ccc7c(c6)c6c(c(=O)n7C)OCC(F)(F)[C@H](C7CC7)N6)c(Cl)cn5)CC4)CC3)c21.
What is the InChIKey of 3-[7-[4-[[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The InChIKey is OQGXIIXONTUDHE-MJYMIMKXSA-N. The full InChI is InChI=1S/C44H49ClF2N10O4/c1-53-33-10-8-27(20-30(33)38-40(43(53)60)61-24-44(46,47)41(51-38)26-6-7-26)49-32-21-35(48-22-31(32)45)57-18-16-55(17-19-57)23-25-12-14-56(15-13-25)34-5-3-4-28-37(52-54(2)39(28)34)29-9-11-36(58)50-42(29)59/h3-5,8,10,20-22,25-26,29,41,51H,6-7,9,11-19,23-24H2,1-2H3,(H,48,49)(H,50,58,59)/t29?,41-/m0/s1.
What are the key properties of 3-[7-[4-[[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
3-[7-[4-[[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 855.39 g/mol, XLogP of 5.99, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[4-[[4-[5-chloro-4-[[(2S)-2-cyclopropyl-3,3-difluoro-7-methyl-6-oxo-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 170434208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).