3-[6-[4-[[4-[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]-5-fluoropyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

C43H48F3N11O4 — CID 170434560

IUPAC3-[6-[4-[[4-[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]-5-fluoropyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESCn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCC(CN4CCN(c5ncc(F)c(Nc6ccc7c(c6)c6c(c(=O)n7C)OCC(F)(F)[C@H](C7CC7)N6)n5)CC4)CC3)cc21
InChIInChI=1S/C43H48F3N11O4/c1-53-32-9-5-26(19-30(32)36-37(41(53)60)61-23-43(45,46)38(50-36)25-3-4-25)48-39-31(44)21-47-42(51-39)57-17-15-55(16-18-57)22-24-11-13-56(14-12-24)27-6-7-28-33(20-27)54(2)52-35(28)29-8-10-34(58)49-40(29)59/h5-7,9,19-21,24-25,29,38,50H,3-4,8,10-18,22-23H2,1-2H3,(H,47,48,51)(H,49,58,59)/t29?,38-/m0/s1
InChIKeyVRKYYSBRYGQLAJ-JRSKRTLYSA-N
MW839.92 g/mol
LogP4.87
Rot. Bonds8

About 3-[6-[4-[[4-[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]-5-fluoropyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[4-[[4-[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]-5-fluoropyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 170434560) has the molecular formula C43H48F3N11O4 and a molecular weight of 839.92 g/mol. Its IUPAC name is 3-[6-[4-[[4-[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]-5-fluoropyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[[4-[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]-5-fluoropyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
PubChem CID170434560
Molecular FormulaC43H48F3N11O4
Molecular Weight839.92 g/mol
Exact Mass839.38
IUPAC Name3-[6-[4-[[4-[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]-5-fluoropyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESCn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCC(CN4CCN(c5ncc(F)c(Nc6ccc7c(c6)c6c(c(=O)n7C)OCC(F)(F)[C@H](C7CC7)N6)n5)CC4)CC3)cc21
InChIInChI=1S/C43H48F3N11O4/c1-53-32-9-5-26(19-30(32)36-37(41(53)60)61-23-43(45,46)38(50-36)25-3-4-25)48-39-31(44)21-47-42(51-39)57-17-15-55(16-18-57)22-24-11-13-56(14-12-24)27-6-7-28-33(20-27)54(2)52-35(28)29-8-10-34(58)49-40(29)59/h5-7,9,19-21,24-25,29,38,50H,3-4,8,10-18,22-23H2,1-2H3,(H,47,48,51)(H,49,58,59)/t29?,38-/m0/s1
InChIKeyVRKYYSBRYGQLAJ-JRSKRTLYSA-N
XLogP4.87
TPSA154.78 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.92
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[6-[4-[[4-[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]-5-fluoropyrimidin-2-yl]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-[6-[4-[[4-[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]-5-fluoropyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[[4-[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]-5-fluoropyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 170434560) is 3-[6-[4-[[4-[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]-5-fluoropyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[[4-[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]-5-fluoropyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[[4-[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]-5-fluoropyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCC(CN4CCN(c5ncc(F)c(Nc6ccc7c(c6)c6c(c(=O)n7C)OCC(F)(F)[C@H](C7CC7)N6)n5)CC4)CC3)cc21.
What is the InChIKey of 3-[6-[4-[[4-[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]-5-fluoropyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The InChIKey is VRKYYSBRYGQLAJ-JRSKRTLYSA-N. The full InChI is InChI=1S/C43H48F3N11O4/c1-53-32-9-5-26(19-30(32)36-37(41(53)60)61-23-43(45,46)38(50-36)25-3-4-25)48-39-31(44)21-47-42(51-39)57-17-15-55(16-18-57)22-24-11-13-56(14-12-24)27-6-7-28-33(20-27)54(2)52-35(28)29-8-10-34(58)49-40(29)59/h5-7,9,19-21,24-25,29,38,50H,3-4,8,10-18,22-23H2,1-2H3,(H,47,48,51)(H,49,58,59)/t29?,38-/m0/s1.
What are the key properties of 3-[6-[4-[[4-[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]-5-fluoropyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
3-[6-[4-[[4-[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]-5-fluoropyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 839.92 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[[4-[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]-5-fluoropyrimidin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 170434560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).