(1R,9S)-4-ethyl-12-[(3-fluoro-4-pyridinyl)methyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene

C16H20FN5 — CID 163337399

IUPAC(1R,9S)-4-ethyl-12-[(3-fluoro-4-pyridinyl)methyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene
SMILESCCc1nnc2n1C[C@H]1CC[C@@H](C2)N1Cc1ccncc1F
InChIInChI=1S/C16H20FN5/c1-2-15-19-20-16-7-12-3-4-13(10-22(15)16)21(12)9-11-5-6-18-8-14(11)17/h5-6,8,12-13H,2-4,7,9-10H2,1H3/t12-,13+/m0/s1
InChIKeyMBTONDHWMJTCJC-QWHCGFSZSA-N
MW301.37 g/mol
LogP1.96
Rot. Bonds3

About (1R,9S)-4-ethyl-12-[(3-fluoro-4-pyridinyl)methyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene

(1R,9S)-4-ethyl-12-[(3-fluoro-4-pyridinyl)methyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene (PubChem CID 163337399) has the molecular formula C16H20FN5 and a molecular weight of 301.37 g/mol. Its IUPAC name is (1R,9S)-4-ethyl-12-[(3-fluoro-4-pyridinyl)methyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene.

Molecular Properties

Compound Name(1R,9S)-4-ethyl-12-[(3-fluoro-4-pyridinyl)methyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene
PubChem CID163337399
Molecular FormulaC16H20FN5
Molecular Weight301.37 g/mol
Exact Mass301.17
IUPAC Name(1R,9S)-4-ethyl-12-[(3-fluoro-4-pyridinyl)methyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene
SMILESCCc1nnc2n1C[C@H]1CC[C@@H](C2)N1Cc1ccncc1F
InChIInChI=1S/C16H20FN5/c1-2-15-19-20-16-7-12-3-4-13(10-22(15)16)21(12)9-11-5-6-18-8-14(11)17/h5-6,8,12-13H,2-4,7,9-10H2,1H3/t12-,13+/m0/s1
InChIKeyMBTONDHWMJTCJC-QWHCGFSZSA-N
XLogP1.96
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-4-ethyl-12-[(3-fluoro-4-pyridinyl)methyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene?
The IUPAC name of (1R,9S)-4-ethyl-12-[(3-fluoro-4-pyridinyl)methyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene (CID 163337399) is (1R,9S)-4-ethyl-12-[(3-fluoro-4-pyridinyl)methyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene.
What is the SMILES notation for (1R,9S)-4-ethyl-12-[(3-fluoro-4-pyridinyl)methyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene?
The canonical SMILES for (1R,9S)-4-ethyl-12-[(3-fluoro-4-pyridinyl)methyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene is CCc1nnc2n1C[C@H]1CC[C@@H](C2)N1Cc1ccncc1F.
What is the InChIKey of (1R,9S)-4-ethyl-12-[(3-fluoro-4-pyridinyl)methyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene?
The InChIKey is MBTONDHWMJTCJC-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H20FN5/c1-2-15-19-20-16-7-12-3-4-13(10-22(15)16)21(12)9-11-5-6-18-8-14(11)17/h5-6,8,12-13H,2-4,7,9-10H2,1H3/t12-,13+/m0/s1.
What are the key properties of (1R,9S)-4-ethyl-12-[(3-fluoro-4-pyridinyl)methyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene?
(1R,9S)-4-ethyl-12-[(3-fluoro-4-pyridinyl)methyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene has a molecular weight of 301.37 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-4-ethyl-12-[(3-fluoro-4-pyridinyl)methyl]-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-diene is sourced from PubChem (CID 163337399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).