(3E)-3-(aminomethylidene)-1-[(1R)-3,3-difluorocyclopentyl]-2-imino-4,6,6-trimethyl-1,4-diazepan-5-one

C14H22F2N4O — CID 136594647

IUPAC(3E)-3-(aminomethylidene)-1-[(1R)-3,3-difluorocyclopentyl]-2-imino-4,6,6-trimethyl-1,4-diazepan-5-one
SMILES[H]/N=C1C(=C\N)/N(C)C(=O)C(C)(C)CN/1[C@@H]1CCC(F)(F)C1
InChIInChI=1S/C14H22F2N4O/c1-13(2)8-20(9-4-5-14(15,16)6-9)11(18)10(7-17)19(3)12(13)21/h7,9,18H,4-6,8,17H2,1-3H3/b10-7+,18-11-/t9-/m1/s1
InChIKeyYNJYWGYBFVWUSH-AVYZKCOHSA-N
MW300.35 g/mol
LogP1.75
Rot. Bonds1

About (3E)-3-(aminomethylidene)-1-[(1R)-3,3-difluorocyclopentyl]-2-imino-4,6,6-trimethyl-1,4-diazepan-5-one

(3E)-3-(aminomethylidene)-1-[(1R)-3,3-difluorocyclopentyl]-2-imino-4,6,6-trimethyl-1,4-diazepan-5-one (PubChem CID 136594647) has the molecular formula C14H22F2N4O and a molecular weight of 300.35 g/mol. Its IUPAC name is (3E)-3-(aminomethylidene)-1-[(1R)-3,3-difluorocyclopentyl]-2-imino-4,6,6-trimethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3E)-3-(aminomethylidene)-1-[(1R)-3,3-difluorocyclopentyl]-2-imino-4,6,6-trimethyl-1,4-diazepan-5-one
PubChem CID136594647
Molecular FormulaC14H22F2N4O
Molecular Weight300.35 g/mol
Exact Mass300.18
IUPAC Name(3E)-3-(aminomethylidene)-1-[(1R)-3,3-difluorocyclopentyl]-2-imino-4,6,6-trimethyl-1,4-diazepan-5-one
SMILES[H]/N=C1C(=C\N)/N(C)C(=O)C(C)(C)CN/1[C@@H]1CCC(F)(F)C1
InChIInChI=1S/C14H22F2N4O/c1-13(2)8-20(9-4-5-14(15,16)6-9)11(18)10(7-17)19(3)12(13)21/h7,9,18H,4-6,8,17H2,1-3H3/b10-7+,18-11-/t9-/m1/s1
InChIKeyYNJYWGYBFVWUSH-AVYZKCOHSA-N
XLogP1.75
TPSA73.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3E)-3-(aminomethylidene)-1-[(1R)-3,3-difluorocyclopentyl]-2-imino-4,6,6-trimethyl-1,4-diazepan-5-one with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopentyl-2-imino-4,6,6-trimethyl-3-methylidene-1,4-diazepan-5-one
CID 89028261
(6E)-4-cyclopentyl-6-ethylidene-5-imino-1-methylpiperazin-2-one;ethane
CID 171081857
(6E)-6-(aminomethylidene)-5-imino-4-methyl-7-(2,2,2-trifluoroethyl)-4,7-diazaspiro[2.5]octan-8-one
CID 137067115
1-cyclopentyl-2-imino-3-methanimidoyl-4,6,6-trimethyl-1,4-diazepan-5-one
CID 123376975
3,3-dimethyl-1-piperidin-4-ylazetidin-2-one
CID 139026299
ethane;4-imino-1-methylimidazolidin-2-one
CID 142360748
(4Z)-4-(aminomethylidene)-5-imino-3,3-dimethyl-1-pentan-3-ylpyrrolidin-2-one
CID 136603565
9-cyclopentyl-2-[4-[[(3,3-difluorocyclobutyl)amino]-hydroxymethyl]-2-methoxyanilino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 143527368
3,3-dimethyl-1-[(3R)-piperidin-3-yl]azetidin-2-one
CID 129450905
(3S)-1,1-difluoro-3-methylcyclopentane
CID 59434161
(3aS,4S,7S,7aR)-2,3a,7a-trimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 57329903
1,3,3-trimethylazepane-2,7-dione
CID 71345372

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(aminomethylidene)-1-[(1R)-3,3-difluorocyclopentyl]-2-imino-4,6,6-trimethyl-1,4-diazepan-5-one?
The IUPAC name of (3E)-3-(aminomethylidene)-1-[(1R)-3,3-difluorocyclopentyl]-2-imino-4,6,6-trimethyl-1,4-diazepan-5-one (CID 136594647) is (3E)-3-(aminomethylidene)-1-[(1R)-3,3-difluorocyclopentyl]-2-imino-4,6,6-trimethyl-1,4-diazepan-5-one.
What is the SMILES notation for (3E)-3-(aminomethylidene)-1-[(1R)-3,3-difluorocyclopentyl]-2-imino-4,6,6-trimethyl-1,4-diazepan-5-one?
The canonical SMILES for (3E)-3-(aminomethylidene)-1-[(1R)-3,3-difluorocyclopentyl]-2-imino-4,6,6-trimethyl-1,4-diazepan-5-one is [H]/N=C1C(=C\N)/N(C)C(=O)C(C)(C)CN/1[C@@H]1CCC(F)(F)C1.
What is the InChIKey of (3E)-3-(aminomethylidene)-1-[(1R)-3,3-difluorocyclopentyl]-2-imino-4,6,6-trimethyl-1,4-diazepan-5-one?
The InChIKey is YNJYWGYBFVWUSH-AVYZKCOHSA-N. The full InChI is InChI=1S/C14H22F2N4O/c1-13(2)8-20(9-4-5-14(15,16)6-9)11(18)10(7-17)19(3)12(13)21/h7,9,18H,4-6,8,17H2,1-3H3/b10-7+,18-11-/t9-/m1/s1.
What are the key properties of (3E)-3-(aminomethylidene)-1-[(1R)-3,3-difluorocyclopentyl]-2-imino-4,6,6-trimethyl-1,4-diazepan-5-one?
(3E)-3-(aminomethylidene)-1-[(1R)-3,3-difluorocyclopentyl]-2-imino-4,6,6-trimethyl-1,4-diazepan-5-one has a molecular weight of 300.35 g/mol, XLogP of 1.75, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(aminomethylidene)-1-[(1R)-3,3-difluorocyclopentyl]-2-imino-4,6,6-trimethyl-1,4-diazepan-5-one is sourced from PubChem (CID 136594647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).