[4-(adamantane-1-carbonyl)piperazin-1-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone

C26H30FN3O2 — CID 46686968

IUPAC[4-(adamantane-1-carbonyl)piperazin-1-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)c2ccc(F)cc2n1
InChIInChI=1S/C26H30FN3O2/c1-16-8-22(21-3-2-20(27)12-23(21)28-16)24(31)29-4-6-30(7-5-29)25(32)26-13-17-9-18(14-26)11-19(10-17)15-26/h2-3,8,12,17-19H,4-7,9-11,13-15H2,1H3
InChIKeyZHRIOSAMEMXUAJ-UHFFFAOYSA-N
MW435.54 g/mol
LogP4.18
Rot. Bonds2

About [4-(adamantane-1-carbonyl)piperazin-1-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone

[4-(adamantane-1-carbonyl)piperazin-1-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone (PubChem CID 46686968) has the molecular formula C26H30FN3O2 and a molecular weight of 435.54 g/mol. Its IUPAC name is [4-(adamantane-1-carbonyl)piperazin-1-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone.

Molecular Properties

Compound Name[4-(adamantane-1-carbonyl)piperazin-1-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone
PubChem CID46686968
Molecular FormulaC26H30FN3O2
Molecular Weight435.54 g/mol
Exact Mass435.23
IUPAC Name[4-(adamantane-1-carbonyl)piperazin-1-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)c2ccc(F)cc2n1
InChIInChI=1S/C26H30FN3O2/c1-16-8-22(21-3-2-20(27)12-23(21)28-16)24(31)29-4-6-30(7-5-29)25(32)26-13-17-9-18(14-26)11-19(10-17)15-26/h2-3,8,12,17-19H,4-7,9-11,13-15H2,1H3
InChIKeyZHRIOSAMEMXUAJ-UHFFFAOYSA-N
XLogP4.18
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(adamantane-1-carbonyl)piperazin-1-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone?
The IUPAC name of [4-(adamantane-1-carbonyl)piperazin-1-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone (CID 46686968) is [4-(adamantane-1-carbonyl)piperazin-1-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone.
What is the SMILES notation for [4-(adamantane-1-carbonyl)piperazin-1-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone?
The canonical SMILES for [4-(adamantane-1-carbonyl)piperazin-1-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone is Cc1cc(C(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)c2ccc(F)cc2n1.
What is the InChIKey of [4-(adamantane-1-carbonyl)piperazin-1-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone?
The InChIKey is ZHRIOSAMEMXUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O2/c1-16-8-22(21-3-2-20(27)12-23(21)28-16)24(31)29-4-6-30(7-5-29)25(32)26-13-17-9-18(14-26)11-19(10-17)15-26/h2-3,8,12,17-19H,4-7,9-11,13-15H2,1H3.
What are the key properties of [4-(adamantane-1-carbonyl)piperazin-1-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone?
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone has a molecular weight of 435.54 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(adamantane-1-carbonyl)piperazin-1-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone is sourced from PubChem (CID 46686968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).