[5-(cyclopentylmethyl)-3,5,9,12-tetrazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-12-yl]-(1-fluorocyclopropyl)methanone

C19H27FN4O — CID 131688153

IUPAC[5-(cyclopentylmethyl)-3,5,9,12-tetrazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-12-yl]-(1-fluorocyclopropyl)methanone
SMILESO=C(N1CCN2CCc3c(ncn3CC3CCCC3)C2C1)C1(F)CC1
InChIInChI=1S/C19H27FN4O/c20-19(6-7-19)18(25)23-10-9-22-8-5-15-17(16(22)12-23)21-13-24(15)11-14-3-1-2-4-14/h13-14,16H,1-12H2
InChIKeyAQRRSMSQYLFMNU-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.32
Rot. Bonds3

About [5-(cyclopentylmethyl)-3,5,9,12-tetrazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-12-yl]-(1-fluorocyclopropyl)methanone

[5-(cyclopentylmethyl)-3,5,9,12-tetrazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-12-yl]-(1-fluorocyclopropyl)methanone (PubChem CID 131688153) has the molecular formula C19H27FN4O and a molecular weight of 346.45 g/mol. Its IUPAC name is [5-(cyclopentylmethyl)-3,5,9,12-tetrazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-12-yl]-(1-fluorocyclopropyl)methanone.

Molecular Properties

Compound Name[5-(cyclopentylmethyl)-3,5,9,12-tetrazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-12-yl]-(1-fluorocyclopropyl)methanone
PubChem CID131688153
Molecular FormulaC19H27FN4O
Molecular Weight346.45 g/mol
Exact Mass346.22
IUPAC Name[5-(cyclopentylmethyl)-3,5,9,12-tetrazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-12-yl]-(1-fluorocyclopropyl)methanone
SMILESO=C(N1CCN2CCc3c(ncn3CC3CCCC3)C2C1)C1(F)CC1
InChIInChI=1S/C19H27FN4O/c20-19(6-7-19)18(25)23-10-9-22-8-5-15-17(16(22)12-23)21-13-24(15)11-14-3-1-2-4-14/h13-14,16H,1-12H2
InChIKeyAQRRSMSQYLFMNU-UHFFFAOYSA-N
XLogP2.32
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(cyclopentylmethyl)-3,5,9,12-tetrazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-12-yl]-(1-fluorocyclopropyl)methanone?
The IUPAC name of [5-(cyclopentylmethyl)-3,5,9,12-tetrazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-12-yl]-(1-fluorocyclopropyl)methanone (CID 131688153) is [5-(cyclopentylmethyl)-3,5,9,12-tetrazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-12-yl]-(1-fluorocyclopropyl)methanone.
What is the SMILES notation for [5-(cyclopentylmethyl)-3,5,9,12-tetrazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-12-yl]-(1-fluorocyclopropyl)methanone?
The canonical SMILES for [5-(cyclopentylmethyl)-3,5,9,12-tetrazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-12-yl]-(1-fluorocyclopropyl)methanone is O=C(N1CCN2CCc3c(ncn3CC3CCCC3)C2C1)C1(F)CC1.
What is the InChIKey of [5-(cyclopentylmethyl)-3,5,9,12-tetrazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-12-yl]-(1-fluorocyclopropyl)methanone?
The InChIKey is AQRRSMSQYLFMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O/c20-19(6-7-19)18(25)23-10-9-22-8-5-15-17(16(22)12-23)21-13-24(15)11-14-3-1-2-4-14/h13-14,16H,1-12H2.
What are the key properties of [5-(cyclopentylmethyl)-3,5,9,12-tetrazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-12-yl]-(1-fluorocyclopropyl)methanone?
[5-(cyclopentylmethyl)-3,5,9,12-tetrazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-12-yl]-(1-fluorocyclopropyl)methanone has a molecular weight of 346.45 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyclopentylmethyl)-3,5,9,12-tetrazatricyclo[7.4.0.02,6]trideca-2(6),3-dien-12-yl]-(1-fluorocyclopropyl)methanone is sourced from PubChem (CID 131688153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).