4-chloro-1a-(4-fluorophenyl)-N-[3-(methylamino)propoxy]-1H-cyclopropa[b]chromen-7-amine

C20H20ClFN2O2 — CID 57172305

IUPAC4-chloro-1a-(4-fluorophenyl)-N-[3-(methylamino)propoxy]-1H-cyclopropa[b]chromen-7-amine
SMILESCNCCCONC1=C2CC2(c2ccc(F)cc2)Oc2cc(Cl)ccc21
InChIInChI=1S/C20H20ClFN2O2/c1-23-9-2-10-25-24-19-16-8-5-14(21)11-18(16)26-20(12-17(19)20)13-3-6-15(22)7-4-13/h3-8,11,23-24H,2,9-10,12H2,1H3
InChIKeyKVLFLWSTYIGCKN-UHFFFAOYSA-N
MW374.84 g/mol
LogP4.01
Rot. Bonds7

About 4-chloro-1a-(4-fluorophenyl)-N-[3-(methylamino)propoxy]-1H-cyclopropa[b]chromen-7-amine

4-chloro-1a-(4-fluorophenyl)-N-[3-(methylamino)propoxy]-1H-cyclopropa[b]chromen-7-amine (PubChem CID 57172305) has the molecular formula C20H20ClFN2O2 and a molecular weight of 374.84 g/mol. Its IUPAC name is 4-chloro-1a-(4-fluorophenyl)-N-[3-(methylamino)propoxy]-1H-cyclopropa[b]chromen-7-amine.

Molecular Properties

Compound Name4-chloro-1a-(4-fluorophenyl)-N-[3-(methylamino)propoxy]-1H-cyclopropa[b]chromen-7-amine
PubChem CID57172305
Molecular FormulaC20H20ClFN2O2
Molecular Weight374.84 g/mol
Exact Mass374.12
IUPAC Name4-chloro-1a-(4-fluorophenyl)-N-[3-(methylamino)propoxy]-1H-cyclopropa[b]chromen-7-amine
SMILESCNCCCONC1=C2CC2(c2ccc(F)cc2)Oc2cc(Cl)ccc21
InChIInChI=1S/C20H20ClFN2O2/c1-23-9-2-10-25-24-19-16-8-5-14(21)11-18(16)26-20(12-17(19)20)13-3-6-15(22)7-4-13/h3-8,11,23-24H,2,9-10,12H2,1H3
InChIKeyKVLFLWSTYIGCKN-UHFFFAOYSA-N
XLogP4.01
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.84
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1a-(4-fluorophenyl)-N-[3-(methylamino)propoxy]-1H-cyclopropa[b]chromen-7-amine?
The IUPAC name of 4-chloro-1a-(4-fluorophenyl)-N-[3-(methylamino)propoxy]-1H-cyclopropa[b]chromen-7-amine (CID 57172305) is 4-chloro-1a-(4-fluorophenyl)-N-[3-(methylamino)propoxy]-1H-cyclopropa[b]chromen-7-amine.
What is the SMILES notation for 4-chloro-1a-(4-fluorophenyl)-N-[3-(methylamino)propoxy]-1H-cyclopropa[b]chromen-7-amine?
The canonical SMILES for 4-chloro-1a-(4-fluorophenyl)-N-[3-(methylamino)propoxy]-1H-cyclopropa[b]chromen-7-amine is CNCCCONC1=C2CC2(c2ccc(F)cc2)Oc2cc(Cl)ccc21.
What is the InChIKey of 4-chloro-1a-(4-fluorophenyl)-N-[3-(methylamino)propoxy]-1H-cyclopropa[b]chromen-7-amine?
The InChIKey is KVLFLWSTYIGCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O2/c1-23-9-2-10-25-24-19-16-8-5-14(21)11-18(16)26-20(12-17(19)20)13-3-6-15(22)7-4-13/h3-8,11,23-24H,2,9-10,12H2,1H3.
What are the key properties of 4-chloro-1a-(4-fluorophenyl)-N-[3-(methylamino)propoxy]-1H-cyclopropa[b]chromen-7-amine?
4-chloro-1a-(4-fluorophenyl)-N-[3-(methylamino)propoxy]-1H-cyclopropa[b]chromen-7-amine has a molecular weight of 374.84 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1a-(4-fluorophenyl)-N-[3-(methylamino)propoxy]-1H-cyclopropa[b]chromen-7-amine is sourced from PubChem (CID 57172305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).