6-[(3S,4R)-3-[2-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one

C28H30ClF2N5O2 — CID 67221078

IUPAC6-[(3S,4R)-3-[2-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
SMILESCn1nc(N2C[C@@H](C(=O)N3CCCCNCC3c3ccc(Cl)cc3)[C@H](c3ccc(F)cc3F)C2)ccc1=O
InChIInChI=1S/C28H30ClF2N5O2/c1-34-27(37)11-10-26(33-34)35-16-22(21-9-8-20(30)14-24(21)31)23(17-35)28(38)36-13-3-2-12-32-15-25(36)18-4-6-19(29)7-5-18/h4-11,14,22-23,25,32H,2-3,12-13,15-17H2,1H3/t22-,23+,25?/m0/s1
InChIKeyAMOQSWZGOIHQGN-YGHPRADISA-N
MW542.03 g/mol
LogP3.89
Rot. Bonds4

About 6-[(3S,4R)-3-[2-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one

6-[(3S,4R)-3-[2-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one (PubChem CID 67221078) has the molecular formula C28H30ClF2N5O2 and a molecular weight of 542.03 g/mol. Its IUPAC name is 6-[(3S,4R)-3-[2-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-[(3S,4R)-3-[2-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
PubChem CID67221078
Molecular FormulaC28H30ClF2N5O2
Molecular Weight542.03 g/mol
Exact Mass541.21
IUPAC Name6-[(3S,4R)-3-[2-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
SMILESCn1nc(N2C[C@@H](C(=O)N3CCCCNCC3c3ccc(Cl)cc3)[C@H](c3ccc(F)cc3F)C2)ccc1=O
InChIInChI=1S/C28H30ClF2N5O2/c1-34-27(37)11-10-26(33-34)35-16-22(21-9-8-20(30)14-24(21)31)23(17-35)28(38)36-13-3-2-12-32-15-25(36)18-4-6-19(29)7-5-18/h4-11,14,22-23,25,32H,2-3,12-13,15-17H2,1H3/t22-,23+,25?/m0/s1
InChIKeyAMOQSWZGOIHQGN-YGHPRADISA-N
XLogP3.89
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.03
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(3S,4R)-3-[2-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4R)-3-[2-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one?
The IUPAC name of 6-[(3S,4R)-3-[2-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one (CID 67221078) is 6-[(3S,4R)-3-[2-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 6-[(3S,4R)-3-[2-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 6-[(3S,4R)-3-[2-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one is Cn1nc(N2C[C@@H](C(=O)N3CCCCNCC3c3ccc(Cl)cc3)[C@H](c3ccc(F)cc3F)C2)ccc1=O.
What is the InChIKey of 6-[(3S,4R)-3-[2-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one?
The InChIKey is AMOQSWZGOIHQGN-YGHPRADISA-N. The full InChI is InChI=1S/C28H30ClF2N5O2/c1-34-27(37)11-10-26(33-34)35-16-22(21-9-8-20(30)14-24(21)31)23(17-35)28(38)36-13-3-2-12-32-15-25(36)18-4-6-19(29)7-5-18/h4-11,14,22-23,25,32H,2-3,12-13,15-17H2,1H3/t22-,23+,25?/m0/s1.
What are the key properties of 6-[(3S,4R)-3-[2-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one?
6-[(3S,4R)-3-[2-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one has a molecular weight of 542.03 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4R)-3-[2-(4-chlorophenyl)-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 67221078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).