1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[b]pyrrole

C20H20ClNO — CID 123336149

IUPAC1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[b]pyrrole
SMILESClc1ccc(-n2cc(C3CCOCC3)c3c2=CCC=CC=3)cc1
InChIInChI=1S/C20H20ClNO/c21-16-6-8-17(9-7-16)22-14-19(15-10-12-23-13-11-15)18-4-2-1-3-5-20(18)22/h1-2,4-9,14-15H,3,10-13H2
InChIKeyRPYSUWQQTSNUIQ-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.55
Rot. Bonds2

About 1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[b]pyrrole

1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[b]pyrrole (PubChem CID 123336149) has the molecular formula C20H20ClNO and a molecular weight of 325.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[b]pyrrole.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[b]pyrrole
PubChem CID123336149
Molecular FormulaC20H20ClNO
Molecular Weight325.84 g/mol
Exact Mass325.12
IUPAC Name1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[b]pyrrole
SMILESClc1ccc(-n2cc(C3CCOCC3)c3c2=CCC=CC=3)cc1
InChIInChI=1S/C20H20ClNO/c21-16-6-8-17(9-7-16)22-14-19(15-10-12-23-13-11-15)18-4-2-1-3-5-20(18)22/h1-2,4-9,14-15H,3,10-13H2
InChIKeyRPYSUWQQTSNUIQ-UHFFFAOYSA-N
XLogP3.55
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)-5-fluoro-6-methyl-3-(oxan-4-yl)-5H-pyrazolo[3,4-c]pyridine
CID 147321759
[1-(4-Chlorophenyl)piperidin-4-yl]methanol
CID 58350669
(2E)-1-(4-chlorophenyl)-N-ethenyl-2-ethylidene-4-(oxan-4-yl)pyrrol-3-imine
CID 68243925
4-chloro-N-[4-[(1R)-1-ethoxyethyl]cyclohexa-1,5-dien-1-yl]-N-methylaniline
CID 68356659
4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrrol-3-yl]morpholine
CID 88905177
1-(4-Chlorophenyl)-2-(oxan-4-ylmethyl)pyrrolidine
CID 91022821
2-[1-(4-Chlorophenyl)piperidin-4-yl]ethanol
CID 117003525
2-(4-Chlorophenyl)-5-(oxan-4-yl)-3,4-dihydropyrazole
CID 117748613
1-(4-Chlorophenyl)-3-(oxan-4-yl)-7,8-dihydropyrrolo[3,2-b]azocine
CID 123849705
1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[c]pyrazole
CID 123973368
4-[(3aE,5Z,10E)-1-(4-chlorophenyl)-8,9-dihydro-7H-cyclonona[b]pyrrol-3-yl]morpholine
CID 129237951
[(1S)-2-[1-(4-chlorophenyl)-5-methyl-2H-pyridin-2-yl]cyclohex-3-en-1-yl]methanol
CID 141130927

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[b]pyrrole?
The IUPAC name of 1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[b]pyrrole (CID 123336149) is 1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[b]pyrrole.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[b]pyrrole?
The canonical SMILES for 1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[b]pyrrole is Clc1ccc(-n2cc(C3CCOCC3)c3c2=CCC=CC=3)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[b]pyrrole?
The InChIKey is RPYSUWQQTSNUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO/c21-16-6-8-17(9-7-16)22-14-19(15-10-12-23-13-11-15)18-4-2-1-3-5-20(18)22/h1-2,4-9,14-15H,3,10-13H2.
What are the key properties of 1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[b]pyrrole?
1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[b]pyrrole has a molecular weight of 325.84 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(oxan-4-yl)-7H-cyclohepta[b]pyrrole is sourced from PubChem (CID 123336149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).