[3-[5-[(6-chloro-2-methylidene-1,3-dihydroinden-1-yl)methyl]furan-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone

C28H29ClN2O2 — CID 165089660

IUPAC[3-[5-[(6-chloro-2-methylidene-1,3-dihydroinden-1-yl)methyl]furan-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESC=C1Cc2ccc(Cl)cc2C1Cc1ccc(-c2cccc(C(=O)N3CCCN(C)CC3)c2)o1
InChIInChI=1S/C28H29ClN2O2/c1-19-15-20-7-8-23(29)17-26(20)25(19)18-24-9-10-27(33-24)21-5-3-6-22(16-21)28(32)31-12-4-11-30(2)13-14-31/h3,5-10,16-17,25H,1,4,11-15,18H2,2H3
InChIKeyNYGRWZOABGTCIA-UHFFFAOYSA-N
MW461.01 g/mol
LogP5.82
Rot. Bonds4

About [3-[5-[(6-chloro-2-methylidene-1,3-dihydroinden-1-yl)methyl]furan-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone

[3-[5-[(6-chloro-2-methylidene-1,3-dihydroinden-1-yl)methyl]furan-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 165089660) has the molecular formula C28H29ClN2O2 and a molecular weight of 461.01 g/mol. Its IUPAC name is [3-[5-[(6-chloro-2-methylidene-1,3-dihydroinden-1-yl)methyl]furan-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[3-[5-[(6-chloro-2-methylidene-1,3-dihydroinden-1-yl)methyl]furan-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID165089660
Molecular FormulaC28H29ClN2O2
Molecular Weight461.01 g/mol
Exact Mass460.19
IUPAC Name[3-[5-[(6-chloro-2-methylidene-1,3-dihydroinden-1-yl)methyl]furan-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESC=C1Cc2ccc(Cl)cc2C1Cc1ccc(-c2cccc(C(=O)N3CCCN(C)CC3)c2)o1
InChIInChI=1S/C28H29ClN2O2/c1-19-15-20-7-8-23(29)17-26(20)25(19)18-24-9-10-27(33-24)21-5-3-6-22(16-21)28(32)31-12-4-11-30(2)13-14-31/h3,5-10,16-17,25H,1,4,11-15,18H2,2H3
InChIKeyNYGRWZOABGTCIA-UHFFFAOYSA-N
XLogP5.82
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.01
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[5-[(6-chloro-2-methylidene-1,3-dihydroinden-1-yl)methyl]furan-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [3-[5-[(6-chloro-2-methylidene-1,3-dihydroinden-1-yl)methyl]furan-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 165089660) is [3-[5-[(6-chloro-2-methylidene-1,3-dihydroinden-1-yl)methyl]furan-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [3-[5-[(6-chloro-2-methylidene-1,3-dihydroinden-1-yl)methyl]furan-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [3-[5-[(6-chloro-2-methylidene-1,3-dihydroinden-1-yl)methyl]furan-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone is C=C1Cc2ccc(Cl)cc2C1Cc1ccc(-c2cccc(C(=O)N3CCCN(C)CC3)c2)o1.
What is the InChIKey of [3-[5-[(6-chloro-2-methylidene-1,3-dihydroinden-1-yl)methyl]furan-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is NYGRWZOABGTCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O2/c1-19-15-20-7-8-23(29)17-26(20)25(19)18-24-9-10-27(33-24)21-5-3-6-22(16-21)28(32)31-12-4-11-30(2)13-14-31/h3,5-10,16-17,25H,1,4,11-15,18H2,2H3.
What are the key properties of [3-[5-[(6-chloro-2-methylidene-1,3-dihydroinden-1-yl)methyl]furan-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[3-[5-[(6-chloro-2-methylidene-1,3-dihydroinden-1-yl)methyl]furan-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 461.01 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[(6-chloro-2-methylidene-1,3-dihydroinden-1-yl)methyl]furan-2-yl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 165089660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).