3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one

C26H29FN6O — CID 1171288

IUPAC3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2cc1C
InChIInChI=1S/C26H29FN6O/c1-17-11-20-13-21(26(34)28-24(20)12-18(17)2)15-32(14-19-7-9-22(27)10-8-19)16-25-29-30-31-33(25)23-5-3-4-6-23/h7-13,23H,3-6,14-16H2,1-2H3,(H,28,34)
InChIKeySLEIBHIWQHNMQC-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.59
Rot. Bonds7

About 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one

3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 1171288) has the molecular formula C26H29FN6O and a molecular weight of 460.56 g/mol. Its IUPAC name is 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
PubChem CID1171288
Molecular FormulaC26H29FN6O
Molecular Weight460.56 g/mol
Exact Mass460.24
IUPAC Name3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2cc1C
InChIInChI=1S/C26H29FN6O/c1-17-11-20-13-21(26(34)28-24(20)12-18(17)2)15-32(14-19-7-9-22(27)10-8-19)16-25-29-30-31-33(25)23-5-3-4-6-23/h7-13,23H,3-6,14-16H2,1-2H3,(H,28,34)
InChIKeySLEIBHIWQHNMQC-UHFFFAOYSA-N
XLogP4.59
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 1171288) is 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is Cc1cc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2cc1C.
What is the InChIKey of 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The InChIKey is SLEIBHIWQHNMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O/c1-17-11-20-13-21(26(34)28-24(20)12-18(17)2)15-32(14-19-7-9-22(27)10-8-19)16-25-29-30-31-33(25)23-5-3-4-6-23/h7-13,23H,3-6,14-16H2,1-2H3,(H,28,34).
What are the key properties of 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 460.56 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-cyclopentyltetrazol-5-yl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1171288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).