2-(4-chlorophenyl)-5-(cyclopropylmethyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one

C26H26ClN3O2 — CID 53251480

IUPAC2-(4-chlorophenyl)-5-(cyclopropylmethyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one
SMILESO=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1CC1CC1
InChIInChI=1S/C26H26ClN3O2/c27-21-5-3-18(4-6-21)24-15-20-13-19-14-22(29-11-9-28-10-12-29)7-8-23(19)30(16-17-1-2-17)26(31)25(20)32-24/h3-8,14-15,17,28H,1-2,9-13,16H2
InChIKeyRNMFRPXZTMBUSM-UHFFFAOYSA-N
MW447.97 g/mol
LogP4.97
Rot. Bonds4

About 2-(4-chlorophenyl)-5-(cyclopropylmethyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one

2-(4-chlorophenyl)-5-(cyclopropylmethyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one (PubChem CID 53251480) has the molecular formula C26H26ClN3O2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-(cyclopropylmethyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-(cyclopropylmethyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one
PubChem CID53251480
Molecular FormulaC26H26ClN3O2
Molecular Weight447.97 g/mol
Exact Mass447.17
IUPAC Name2-(4-chlorophenyl)-5-(cyclopropylmethyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one
SMILESO=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1CC1CC1
InChIInChI=1S/C26H26ClN3O2/c27-21-5-3-18(4-6-21)24-15-20-13-19-14-22(29-11-9-28-10-12-29)7-8-23(19)30(16-17-1-2-17)26(31)25(20)32-24/h3-8,14-15,17,28H,1-2,9-13,16H2
InChIKeyRNMFRPXZTMBUSM-UHFFFAOYSA-N
XLogP4.97
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-(cyclopropylmethyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one?
The IUPAC name of 2-(4-chlorophenyl)-5-(cyclopropylmethyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one (CID 53251480) is 2-(4-chlorophenyl)-5-(cyclopropylmethyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-(cyclopropylmethyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-(cyclopropylmethyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one is O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1CC1CC1.
What is the InChIKey of 2-(4-chlorophenyl)-5-(cyclopropylmethyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one?
The InChIKey is RNMFRPXZTMBUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2/c27-21-5-3-18(4-6-21)24-15-20-13-19-14-22(29-11-9-28-10-12-29)7-8-23(19)30(16-17-1-2-17)26(31)25(20)32-24/h3-8,14-15,17,28H,1-2,9-13,16H2.
What are the key properties of 2-(4-chlorophenyl)-5-(cyclopropylmethyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one?
2-(4-chlorophenyl)-5-(cyclopropylmethyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one has a molecular weight of 447.97 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-(cyclopropylmethyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one is sourced from PubChem (CID 53251480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).