(2-fluoro-3-iminoprop-1-enyl)-[4-[[3-oxo-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclohepta-1,3,5-trien-1-yl]azanium

C23H26FN4O3+ — CID 163944548

IUPAC(2-fluoro-3-iminoprop-1-enyl)-[4-[[3-oxo-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclohepta-1,3,5-trien-1-yl]azanium
SMILES[H]/N=C/C(F)=C[NH2+]C1=CC=C(CN2Cc3ccnc(OCC4CCCO4)c3C2=O)C=CC1
InChIInChI=1S/C23H25FN4O3/c24-18(11-25)12-27-19-4-1-3-16(6-7-19)13-28-14-17-8-9-26-22(21(17)23(28)29)31-15-20-5-2-10-30-20/h1,3,6-9,11-12,20,25,27H,2,4-5,10,13-15H2/p+1/b18-12?,25-11+
InChIKeyRTYPNSPETVDTHQ-UMOPGYESSA-O
MW425.48 g/mol
LogP2.39
Rot. Bonds8

About (2-fluoro-3-iminoprop-1-enyl)-[4-[[3-oxo-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclohepta-1,3,5-trien-1-yl]azanium

(2-fluoro-3-iminoprop-1-enyl)-[4-[[3-oxo-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclohepta-1,3,5-trien-1-yl]azanium (PubChem CID 163944548) has the molecular formula C23H26FN4O3+ and a molecular weight of 425.48 g/mol. Its IUPAC name is (2-fluoro-3-iminoprop-1-enyl)-[4-[[3-oxo-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclohepta-1,3,5-trien-1-yl]azanium.

Molecular Properties

Compound Name(2-fluoro-3-iminoprop-1-enyl)-[4-[[3-oxo-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclohepta-1,3,5-trien-1-yl]azanium
PubChem CID163944548
Molecular FormulaC23H26FN4O3+
Molecular Weight425.48 g/mol
Exact Mass425.20
IUPAC Name(2-fluoro-3-iminoprop-1-enyl)-[4-[[3-oxo-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclohepta-1,3,5-trien-1-yl]azanium
SMILES[H]/N=C/C(F)=C[NH2+]C1=CC=C(CN2Cc3ccnc(OCC4CCCO4)c3C2=O)C=CC1
InChIInChI=1S/C23H25FN4O3/c24-18(11-25)12-27-19-4-1-3-16(6-7-19)13-28-14-17-8-9-26-22(21(17)23(28)29)31-15-20-5-2-10-30-20/h1,3,6-9,11-12,20,25,27H,2,4-5,10,13-15H2/p+1/b18-12?,25-11+
InChIKeyRTYPNSPETVDTHQ-UMOPGYESSA-O
XLogP2.39
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-fluoro-3-iminoprop-1-enyl)-[4-[[3-oxo-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclohepta-1,3,5-trien-1-yl]azanium with MolForge

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Launch Full Analysis

Related Compounds

2-[(2,4-dichlorophenyl)methyl]-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one
CID 118377486
2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one
CID 90166977
2-[(2E)-2-[(Z)-3-bromoprop-1-enyl]penta-2,4-dienyl]-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one
CID 118401645
methyl 4-methyl-2-(oxolan-2-ylmethoxy)pyridine-3-carboxylate
CID 131992608
2-[[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-fluorophenyl]methyl]-7-(oxolan-2-ylmethoxy)-3H-isoindol-1-one
CID 131992812
4-cyclohexyloxy-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one
CID 131992685
4-(chloromethyl)-3-fluoro-2-(oxolan-2-ylmethoxy)pyridine
CID 105383749
2,3-dimethyl-7-(oxolan-2-ylmethoxy)-1H-pyrrolo[2,3-c]pyridine
CID 11565020
1-(oxolan-2-ylmethoxy)-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 166972445
N-ethyl-1-[2-(oxolan-2-ylmethoxy)-3-pyridinyl]ethanamine
CID 114056588
2-(oxan-2-ylmethoxy)pyrimidine-4-carboximidamide
CID 107550899
N-methyl-1-(oxolan-2-ylmethoxy)isoquinolin-8-amine
CID 82572504

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-3-iminoprop-1-enyl)-[4-[[3-oxo-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclohepta-1,3,5-trien-1-yl]azanium?
The IUPAC name of (2-fluoro-3-iminoprop-1-enyl)-[4-[[3-oxo-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclohepta-1,3,5-trien-1-yl]azanium (CID 163944548) is (2-fluoro-3-iminoprop-1-enyl)-[4-[[3-oxo-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclohepta-1,3,5-trien-1-yl]azanium.
What is the SMILES notation for (2-fluoro-3-iminoprop-1-enyl)-[4-[[3-oxo-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclohepta-1,3,5-trien-1-yl]azanium?
The canonical SMILES for (2-fluoro-3-iminoprop-1-enyl)-[4-[[3-oxo-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclohepta-1,3,5-trien-1-yl]azanium is [H]/N=C/C(F)=C[NH2+]C1=CC=C(CN2Cc3ccnc(OCC4CCCO4)c3C2=O)C=CC1.
What is the InChIKey of (2-fluoro-3-iminoprop-1-enyl)-[4-[[3-oxo-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclohepta-1,3,5-trien-1-yl]azanium?
The InChIKey is RTYPNSPETVDTHQ-UMOPGYESSA-O. The full InChI is InChI=1S/C23H25FN4O3/c24-18(11-25)12-27-19-4-1-3-16(6-7-19)13-28-14-17-8-9-26-22(21(17)23(28)29)31-15-20-5-2-10-30-20/h1,3,6-9,11-12,20,25,27H,2,4-5,10,13-15H2/p+1/b18-12?,25-11+.
What are the key properties of (2-fluoro-3-iminoprop-1-enyl)-[4-[[3-oxo-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclohepta-1,3,5-trien-1-yl]azanium?
(2-fluoro-3-iminoprop-1-enyl)-[4-[[3-oxo-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclohepta-1,3,5-trien-1-yl]azanium has a molecular weight of 425.48 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-3-iminoprop-1-enyl)-[4-[[3-oxo-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclohepta-1,3,5-trien-1-yl]azanium is sourced from PubChem (CID 163944548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).