(1Z,2Z,6E)-7-(2-fluoropropan-2-yl)-N-(3-methylpentyl)-N-propyl-4,5-dihydroazocin-2-amine;7-[3-(1-hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C34H51F4N5O2 — CID 171493042

IUPAC(1Z,2Z,6E)-7-(2-fluoropropan-2-yl)-N-(3-methylpentyl)-N-propyl-4,5-dihydroazocin-2-amine;7-[3-(1-hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCC(=CO)C1CCN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.CCCN(CCC(C)CC)C1=C/CC/C=C(C(C)(C)F)/C=N\1
InChIInChI=1S/C19H33FN2.C15H18F3N3O2/c1-6-13-22(14-12-16(3)7-2)18-11-9-8-10-17(15-21-18)19(4,5)20;1-8(7-22)9-4-5-21(6-9)11-3-2-10-12(15(16,17)18)14(23)20-19-13(10)11/h10-11,15-16H,6-9,12-14H2,1-5H3;7,9,11,22H,2-6H2,1H3,(H,20,23)/b17-10+,18-11+,21-15-;
InChIKeyMBSDREAHQXCNRG-LCLSPJODSA-N
MW637.81 g/mol
LogP8.07
Rot. Bonds10

About (1Z,2Z,6E)-7-(2-fluoropropan-2-yl)-N-(3-methylpentyl)-N-propyl-4,5-dihydroazocin-2-amine;7-[3-(1-hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

(1Z,2Z,6E)-7-(2-fluoropropan-2-yl)-N-(3-methylpentyl)-N-propyl-4,5-dihydroazocin-2-amine;7-[3-(1-hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171493042) has the molecular formula C34H51F4N5O2 and a molecular weight of 637.81 g/mol. Its IUPAC name is (1Z,2Z,6E)-7-(2-fluoropropan-2-yl)-N-(3-methylpentyl)-N-propyl-4,5-dihydroazocin-2-amine;7-[3-(1-hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name(1Z,2Z,6E)-7-(2-fluoropropan-2-yl)-N-(3-methylpentyl)-N-propyl-4,5-dihydroazocin-2-amine;7-[3-(1-hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID171493042
Molecular FormulaC34H51F4N5O2
Molecular Weight637.81 g/mol
Exact Mass637.40
IUPAC Name(1Z,2Z,6E)-7-(2-fluoropropan-2-yl)-N-(3-methylpentyl)-N-propyl-4,5-dihydroazocin-2-amine;7-[3-(1-hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCC(=CO)C1CCN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.CCCN(CCC(C)CC)C1=C/CC/C=C(C(C)(C)F)/C=N\1
InChIInChI=1S/C19H33FN2.C15H18F3N3O2/c1-6-13-22(14-12-16(3)7-2)18-11-9-8-10-17(15-21-18)19(4,5)20;1-8(7-22)9-4-5-21(6-9)11-3-2-10-12(15(16,17)18)14(23)20-19-13(10)11/h10-11,15-16H,6-9,12-14H2,1-5H3;7,9,11,22H,2-6H2,1H3,(H,20,23)/b17-10+,18-11+,21-15-;
InChIKeyMBSDREAHQXCNRG-LCLSPJODSA-N
XLogP8.07
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.81
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (1Z,2Z,6E)-7-(2-fluoropropan-2-yl)-N-(3-methylpentyl)-N-propyl-4,5-dihydroazocin-2-amine;7-[3-(1-hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one with MolForge

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Related Compounds

7-[3-(1-Hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493043

Frequently Asked Questions

What is the IUPAC name of (1Z,2Z,6E)-7-(2-fluoropropan-2-yl)-N-(3-methylpentyl)-N-propyl-4,5-dihydroazocin-2-amine;7-[3-(1-hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of (1Z,2Z,6E)-7-(2-fluoropropan-2-yl)-N-(3-methylpentyl)-N-propyl-4,5-dihydroazocin-2-amine;7-[3-(1-hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171493042) is (1Z,2Z,6E)-7-(2-fluoropropan-2-yl)-N-(3-methylpentyl)-N-propyl-4,5-dihydroazocin-2-amine;7-[3-(1-hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for (1Z,2Z,6E)-7-(2-fluoropropan-2-yl)-N-(3-methylpentyl)-N-propyl-4,5-dihydroazocin-2-amine;7-[3-(1-hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for (1Z,2Z,6E)-7-(2-fluoropropan-2-yl)-N-(3-methylpentyl)-N-propyl-4,5-dihydroazocin-2-amine;7-[3-(1-hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is CC(=CO)C1CCN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.CCCN(CCC(C)CC)C1=C/CC/C=C(C(C)(C)F)/C=N\1.
What is the InChIKey of (1Z,2Z,6E)-7-(2-fluoropropan-2-yl)-N-(3-methylpentyl)-N-propyl-4,5-dihydroazocin-2-amine;7-[3-(1-hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is MBSDREAHQXCNRG-LCLSPJODSA-N. The full InChI is InChI=1S/C19H33FN2.C15H18F3N3O2/c1-6-13-22(14-12-16(3)7-2)18-11-9-8-10-17(15-21-18)19(4,5)20;1-8(7-22)9-4-5-21(6-9)11-3-2-10-12(15(16,17)18)14(23)20-19-13(10)11/h10-11,15-16H,6-9,12-14H2,1-5H3;7,9,11,22H,2-6H2,1H3,(H,20,23)/b17-10+,18-11+,21-15-;.
What are the key properties of (1Z,2Z,6E)-7-(2-fluoropropan-2-yl)-N-(3-methylpentyl)-N-propyl-4,5-dihydroazocin-2-amine;7-[3-(1-hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
(1Z,2Z,6E)-7-(2-fluoropropan-2-yl)-N-(3-methylpentyl)-N-propyl-4,5-dihydroazocin-2-amine;7-[3-(1-hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 637.81 g/mol, XLogP of 8.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,2Z,6E)-7-(2-fluoropropan-2-yl)-N-(3-methylpentyl)-N-propyl-4,5-dihydroazocin-2-amine;7-[3-(1-hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).