5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one

C31H35FN2O4 — CID 90677249

IUPAC5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one
SMILESCCCc1cc(=O)oc2c(C(=O)CC)c(N3CCN(Cc4ccc(F)cc4)CC3)c3c(c12)OC(C)(C)C=C3
InChIInChI=1S/C31H35FN2O4/c1-5-7-21-18-25(36)37-30-26(21)29-23(12-13-31(3,4)38-29)28(27(30)24(35)6-2)34-16-14-33(15-17-34)19-20-8-10-22(32)11-9-20/h8-13,18H,5-7,14-17,19H2,1-4H3
InChIKeySCRFTYRGNFWUJE-UHFFFAOYSA-N
MW518.63 g/mol
LogP5.98
Rot. Bonds7

About 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one

5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one (PubChem CID 90677249) has the molecular formula C31H35FN2O4 and a molecular weight of 518.63 g/mol. Its IUPAC name is 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one.

Molecular Properties

Compound Name5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one
PubChem CID90677249
Molecular FormulaC31H35FN2O4
Molecular Weight518.63 g/mol
Exact Mass518.26
IUPAC Name5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one
SMILESCCCc1cc(=O)oc2c(C(=O)CC)c(N3CCN(Cc4ccc(F)cc4)CC3)c3c(c12)OC(C)(C)C=C3
InChIInChI=1S/C31H35FN2O4/c1-5-7-21-18-25(36)37-30-26(21)29-23(12-13-31(3,4)38-29)28(27(30)24(35)6-2)34-16-14-33(15-17-34)19-20-8-10-22(32)11-9-20/h8-13,18H,5-7,14-17,19H2,1-4H3
InChIKeySCRFTYRGNFWUJE-UHFFFAOYSA-N
XLogP5.98
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.63
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one?
The IUPAC name of 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one (CID 90677249) is 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one.
What is the SMILES notation for 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one?
The canonical SMILES for 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one is CCCc1cc(=O)oc2c(C(=O)CC)c(N3CCN(Cc4ccc(F)cc4)CC3)c3c(c12)OC(C)(C)C=C3.
What is the InChIKey of 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one?
The InChIKey is SCRFTYRGNFWUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN2O4/c1-5-7-21-18-25(36)37-30-26(21)29-23(12-13-31(3,4)38-29)28(27(30)24(35)6-2)34-16-14-33(15-17-34)19-20-8-10-22(32)11-9-20/h8-13,18H,5-7,14-17,19H2,1-4H3.
What are the key properties of 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one?
5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one has a molecular weight of 518.63 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-6-propanoyl-10-propylpyrano[2,3-f]chromen-8-one is sourced from PubChem (CID 90677249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).