5-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]-2-methyl-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide

C31H33FN4O2 — CID 171477103

IUPAC5-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]-2-methyl-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide
SMILESCc1ccc(N2CC(N3CCC(F)CC3)C2)cc1C(=O)NC1(c2ccc3c4c(cccc24)C(=O)N3C)CC1
InChIInChI=1S/C31H33FN4O2/c1-19-6-7-21(36-17-22(18-36)35-14-10-20(32)11-15-35)16-25(19)29(37)33-31(12-13-31)26-8-9-27-28-23(26)4-3-5-24(28)30(38)34(27)2/h3-9,16,20,22H,10-15,17-18H2,1-2H3,(H,33,37)
InChIKeyMGLINBJWJCHYHS-UHFFFAOYSA-N
MW512.63 g/mol
LogP4.78
Rot. Bonds5

About 5-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]-2-methyl-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide

5-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]-2-methyl-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide (PubChem CID 171477103) has the molecular formula C31H33FN4O2 and a molecular weight of 512.63 g/mol. Its IUPAC name is 5-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]-2-methyl-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide.

Molecular Properties

Compound Name5-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]-2-methyl-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide
PubChem CID171477103
Molecular FormulaC31H33FN4O2
Molecular Weight512.63 g/mol
Exact Mass512.26
IUPAC Name5-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]-2-methyl-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide
SMILESCc1ccc(N2CC(N3CCC(F)CC3)C2)cc1C(=O)NC1(c2ccc3c4c(cccc24)C(=O)N3C)CC1
InChIInChI=1S/C31H33FN4O2/c1-19-6-7-21(36-17-22(18-36)35-14-10-20(32)11-15-35)16-25(19)29(37)33-31(12-13-31)26-8-9-27-28-23(26)4-3-5-24(28)30(38)34(27)2/h3-9,16,20,22H,10-15,17-18H2,1-2H3,(H,33,37)
InChIKeyMGLINBJWJCHYHS-UHFFFAOYSA-N
XLogP4.78
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]-2-methyl-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide?
The IUPAC name of 5-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]-2-methyl-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide (CID 171477103) is 5-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]-2-methyl-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide.
What is the SMILES notation for 5-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]-2-methyl-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide?
The canonical SMILES for 5-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]-2-methyl-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide is Cc1ccc(N2CC(N3CCC(F)CC3)C2)cc1C(=O)NC1(c2ccc3c4c(cccc24)C(=O)N3C)CC1.
What is the InChIKey of 5-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]-2-methyl-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide?
The InChIKey is MGLINBJWJCHYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O2/c1-19-6-7-21(36-17-22(18-36)35-14-10-20(32)11-15-35)16-25(19)29(37)33-31(12-13-31)26-8-9-27-28-23(26)4-3-5-24(28)30(38)34(27)2/h3-9,16,20,22H,10-15,17-18H2,1-2H3,(H,33,37).
What are the key properties of 5-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]-2-methyl-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide?
5-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]-2-methyl-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide has a molecular weight of 512.63 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]-2-methyl-N-[1-(1-methyl-2-oxobenzo[cd]indol-6-yl)cyclopropyl]benzamide is sourced from PubChem (CID 171477103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).