3-[8-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]methylamino]-5-oxo-1,3-dihydro-2,4-benzoxazepin-4-yl]piperidine-2,6-dione

C41H42FN9O4 — CID 146410664

IUPAC3-[8-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]methylamino]-5-oxo-1,3-dihydro-2,4-benzoxazepin-4-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2COCc3cc(NCC4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C41H42FN9O4/c42-29-5-1-4-27(20-29)33-7-3-17-49(33)38-13-12-36-44-23-35(51(36)47-38)32-6-2-8-37(45-32)48-18-15-26(16-19-48)22-43-30-9-10-31-28(21-30)24-55-25-50(41(31)54)34-11-14-39(52)46-40(34)53/h1-2,4-6,8-10,12-13,20-21,23,26,33-34,43H,3,7,11,14-19,22,24-25H2,(H,46,52,53)/t33-,34?/m1/s1
InChIKeyNFPPFJYMMZWEGV-BONSOQDYSA-N
MW743.84 g/mol
LogP5.34
Rot. Bonds8

About 3-[8-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]methylamino]-5-oxo-1,3-dihydro-2,4-benzoxazepin-4-yl]piperidine-2,6-dione

3-[8-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]methylamino]-5-oxo-1,3-dihydro-2,4-benzoxazepin-4-yl]piperidine-2,6-dione (PubChem CID 146410664) has the molecular formula C41H42FN9O4 and a molecular weight of 743.84 g/mol. Its IUPAC name is 3-[8-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]methylamino]-5-oxo-1,3-dihydro-2,4-benzoxazepin-4-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[8-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]methylamino]-5-oxo-1,3-dihydro-2,4-benzoxazepin-4-yl]piperidine-2,6-dione
PubChem CID146410664
Molecular FormulaC41H42FN9O4
Molecular Weight743.84 g/mol
Exact Mass743.33
IUPAC Name3-[8-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]methylamino]-5-oxo-1,3-dihydro-2,4-benzoxazepin-4-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2COCc3cc(NCC4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C41H42FN9O4/c42-29-5-1-4-27(20-29)33-7-3-17-49(33)38-13-12-36-44-23-35(51(36)47-38)32-6-2-8-37(45-32)48-18-15-26(16-19-48)22-43-30-9-10-31-28(21-30)24-55-25-50(41(31)54)34-11-14-39(52)46-40(34)53/h1-2,4-6,8-10,12-13,20-21,23,26,33-34,43H,3,7,11,14-19,22,24-25H2,(H,46,52,53)/t33-,34?/m1/s1
InChIKeyNFPPFJYMMZWEGV-BONSOQDYSA-N
XLogP5.34
TPSA137.30 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.84
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[8-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]methylamino]-5-oxo-1,3-dihydro-2,4-benzoxazepin-4-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]methylamino]-5-oxo-1,3-dihydro-2,4-benzoxazepin-4-yl]piperidine-2,6-dione?
The IUPAC name of 3-[8-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]methylamino]-5-oxo-1,3-dihydro-2,4-benzoxazepin-4-yl]piperidine-2,6-dione (CID 146410664) is 3-[8-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]methylamino]-5-oxo-1,3-dihydro-2,4-benzoxazepin-4-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[8-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]methylamino]-5-oxo-1,3-dihydro-2,4-benzoxazepin-4-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[8-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]methylamino]-5-oxo-1,3-dihydro-2,4-benzoxazepin-4-yl]piperidine-2,6-dione is O=C1CCC(N2COCc3cc(NCC4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[8-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]methylamino]-5-oxo-1,3-dihydro-2,4-benzoxazepin-4-yl]piperidine-2,6-dione?
The InChIKey is NFPPFJYMMZWEGV-BONSOQDYSA-N. The full InChI is InChI=1S/C41H42FN9O4/c42-29-5-1-4-27(20-29)33-7-3-17-49(33)38-13-12-36-44-23-35(51(36)47-38)32-6-2-8-37(45-32)48-18-15-26(16-19-48)22-43-30-9-10-31-28(21-30)24-55-25-50(41(31)54)34-11-14-39(52)46-40(34)53/h1-2,4-6,8-10,12-13,20-21,23,26,33-34,43H,3,7,11,14-19,22,24-25H2,(H,46,52,53)/t33-,34?/m1/s1.
What are the key properties of 3-[8-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]methylamino]-5-oxo-1,3-dihydro-2,4-benzoxazepin-4-yl]piperidine-2,6-dione?
3-[8-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]methylamino]-5-oxo-1,3-dihydro-2,4-benzoxazepin-4-yl]piperidine-2,6-dione has a molecular weight of 743.84 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]methylamino]-5-oxo-1,3-dihydro-2,4-benzoxazepin-4-yl]piperidine-2,6-dione is sourced from PubChem (CID 146410664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).