9-chloro-11-(1-methylpiperidin-4-ylidene)-5,6-dihydropyrrolo[2,1-b][3]benzazepine

C19H21ClN2 — CID 13141186

IUPAC9-chloro-11-(1-methylpiperidin-4-ylidene)-5,6-dihydropyrrolo[2,1-b][3]benzazepine
SMILESCN1CCC(=C2c3cc(Cl)ccc3CCn3cccc32)CC1
InChIInChI=1S/C19H21ClN2/c1-21-10-6-15(7-11-21)19-17-13-16(20)5-4-14(17)8-12-22-9-2-3-18(19)22/h2-5,9,13H,6-8,10-12H2,1H3
InChIKeyOAVSSHHXIPFXGN-UHFFFAOYSA-N
MW312.84 g/mol
LogP4.23
Rot. Bonds

About 9-chloro-11-(1-methylpiperidin-4-ylidene)-5,6-dihydropyrrolo[2,1-b][3]benzazepine

9-chloro-11-(1-methylpiperidin-4-ylidene)-5,6-dihydropyrrolo[2,1-b][3]benzazepine (PubChem CID 13141186) has the molecular formula C19H21ClN2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 9-chloro-11-(1-methylpiperidin-4-ylidene)-5,6-dihydropyrrolo[2,1-b][3]benzazepine.

Molecular Properties

Compound Name9-chloro-11-(1-methylpiperidin-4-ylidene)-5,6-dihydropyrrolo[2,1-b][3]benzazepine
PubChem CID13141186
Molecular FormulaC19H21ClN2
Molecular Weight312.84 g/mol
Exact Mass312.14
IUPAC Name9-chloro-11-(1-methylpiperidin-4-ylidene)-5,6-dihydropyrrolo[2,1-b][3]benzazepine
SMILESCN1CCC(=C2c3cc(Cl)ccc3CCn3cccc32)CC1
InChIInChI=1S/C19H21ClN2/c1-21-10-6-15(7-11-21)19-17-13-16(20)5-4-14(17)8-12-22-9-2-3-18(19)22/h2-5,9,13H,6-8,10-12H2,1H3
InChIKeyOAVSSHHXIPFXGN-UHFFFAOYSA-N
XLogP4.23
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-11-(1-methylpiperidin-4-ylidene)-5,6-dihydropyrrolo[2,1-b][3]benzazepine?
The IUPAC name of 9-chloro-11-(1-methylpiperidin-4-ylidene)-5,6-dihydropyrrolo[2,1-b][3]benzazepine (CID 13141186) is 9-chloro-11-(1-methylpiperidin-4-ylidene)-5,6-dihydropyrrolo[2,1-b][3]benzazepine.
What is the SMILES notation for 9-chloro-11-(1-methylpiperidin-4-ylidene)-5,6-dihydropyrrolo[2,1-b][3]benzazepine?
The canonical SMILES for 9-chloro-11-(1-methylpiperidin-4-ylidene)-5,6-dihydropyrrolo[2,1-b][3]benzazepine is CN1CCC(=C2c3cc(Cl)ccc3CCn3cccc32)CC1.
What is the InChIKey of 9-chloro-11-(1-methylpiperidin-4-ylidene)-5,6-dihydropyrrolo[2,1-b][3]benzazepine?
The InChIKey is OAVSSHHXIPFXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2/c1-21-10-6-15(7-11-21)19-17-13-16(20)5-4-14(17)8-12-22-9-2-3-18(19)22/h2-5,9,13H,6-8,10-12H2,1H3.
What are the key properties of 9-chloro-11-(1-methylpiperidin-4-ylidene)-5,6-dihydropyrrolo[2,1-b][3]benzazepine?
9-chloro-11-(1-methylpiperidin-4-ylidene)-5,6-dihydropyrrolo[2,1-b][3]benzazepine has a molecular weight of 312.84 g/mol, XLogP of 4.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-11-(1-methylpiperidin-4-ylidene)-5,6-dihydropyrrolo[2,1-b][3]benzazepine is sourced from PubChem (CID 13141186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).