(E)-(diaminomethylideneamino)-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylidene]azanium

C18H17FN5O+ — CID 135775153

IUPAC(E)-(diaminomethylideneamino)-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylidene]azanium
SMILESCc1c(/C=[NH+]/N=C(N)N)c2ccccn2c1C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H16FN5O/c1-11-14(10-22-23-18(20)21)15-4-2-3-9-24(15)16(11)17(25)12-5-7-13(19)8-6-12/h2-10H,1H3,(H4,20,21,23)/p+1/b22-10+
InChIKeyLJDQGTKZVQYUOO-LSHDLFTRSA-O
MW338.37 g/mol
LogP0.31
Rot. Bonds4

About (E)-(diaminomethylideneamino)-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylidene]azanium

(E)-(diaminomethylideneamino)-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylidene]azanium (PubChem CID 135775153) has the molecular formula C18H17FN5O+ and a molecular weight of 338.37 g/mol. Its IUPAC name is (E)-(diaminomethylideneamino)-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylidene]azanium.

Molecular Properties

Compound Name(E)-(diaminomethylideneamino)-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylidene]azanium
PubChem CID135775153
Molecular FormulaC18H17FN5O+
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name(E)-(diaminomethylideneamino)-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylidene]azanium
SMILESCc1c(/C=[NH+]/N=C(N)N)c2ccccn2c1C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H16FN5O/c1-11-14(10-22-23-18(20)21)15-4-2-3-9-24(15)16(11)17(25)12-5-7-13(19)8-6-12/h2-10H,1H3,(H4,20,21,23)/p+1/b22-10+
InChIKeyLJDQGTKZVQYUOO-LSHDLFTRSA-O
XLogP0.31
TPSA99.85 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-fluorophenyl)-[2-methyl-1-[(E)-1,2,4-triazol-4-yliminomethyl]indolizin-3-yl]methanone
CID 6903027
ethyl N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]carbamate
CID 2387590
1-ethyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea
CID 6904833
N-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]pyridine-3-carboxamide
CID 6905891
N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]-2-(2-fluorophenoxy)acetamide
CID 3269286
1-cyclohexyl-3-[(E)-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]thiourea
CID 6903729
(1-amino-2-methylindolizin-3-yl)-(4-aminophenyl)methanone
CID 141181646
(E)-2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 2423517
(E)-2-cyano-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 8866321
N-[(3-benzoyl-2-methylindolizin-1-yl)methylideneamino]-4-bromobenzamide
CID 2312208
3-(diethylsulfamoyl)-N-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylideneamino]benzamide
CID 2458333
(E)-2-(1,3-benzothiazol-2-yl)-3-[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]prop-2-enenitrile
CID 6165665

Frequently Asked Questions

What is the IUPAC name of (E)-(diaminomethylideneamino)-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylidene]azanium?
The IUPAC name of (E)-(diaminomethylideneamino)-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylidene]azanium (CID 135775153) is (E)-(diaminomethylideneamino)-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylidene]azanium.
What is the SMILES notation for (E)-(diaminomethylideneamino)-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylidene]azanium?
The canonical SMILES for (E)-(diaminomethylideneamino)-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylidene]azanium is Cc1c(/C=[NH+]/N=C(N)N)c2ccccn2c1C(=O)c1ccc(F)cc1.
What is the InChIKey of (E)-(diaminomethylideneamino)-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylidene]azanium?
The InChIKey is LJDQGTKZVQYUOO-LSHDLFTRSA-O. The full InChI is InChI=1S/C18H16FN5O/c1-11-14(10-22-23-18(20)21)15-4-2-3-9-24(15)16(11)17(25)12-5-7-13(19)8-6-12/h2-10H,1H3,(H4,20,21,23)/p+1/b22-10+.
What are the key properties of (E)-(diaminomethylideneamino)-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylidene]azanium?
(E)-(diaminomethylideneamino)-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylidene]azanium has a molecular weight of 338.37 g/mol, XLogP of 0.31, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(diaminomethylideneamino)-[[3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]methylidene]azanium is sourced from PubChem (CID 135775153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).