(3S)-3-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4,8(12),9-triene-6,11-dione

C16H19FN4O2 — CID 67527109

IUPAC(3S)-3-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4,8(12),9-triene-6,11-dione
SMILESNC1CCN(C[C@H]2Cn3c(=O)ccc4[nH]c(=O)c(F)c2c43)CC1
InChIInChI=1S/C16H19FN4O2/c17-14-13-9(7-20-5-3-10(18)4-6-20)8-21-12(22)2-1-11(15(13)21)19-16(14)23/h1-2,9-10H,3-8,18H2,(H,19,23)/t9-/m0/s1
InChIKeyPTGVLPMHQWOZMP-VIFPVBQESA-N
MW318.35 g/mol
LogP0.35
Rot. Bonds2

About (3S)-3-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4,8(12),9-triene-6,11-dione

(3S)-3-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4,8(12),9-triene-6,11-dione (PubChem CID 67527109) has the molecular formula C16H19FN4O2 and a molecular weight of 318.35 g/mol. Its IUPAC name is (3S)-3-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4,8(12),9-triene-6,11-dione.

Molecular Properties

Compound Name(3S)-3-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4,8(12),9-triene-6,11-dione
PubChem CID67527109
Molecular FormulaC16H19FN4O2
Molecular Weight318.35 g/mol
Exact Mass318.15
IUPAC Name(3S)-3-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4,8(12),9-triene-6,11-dione
SMILESNC1CCN(C[C@H]2Cn3c(=O)ccc4[nH]c(=O)c(F)c2c43)CC1
InChIInChI=1S/C16H19FN4O2/c17-14-13-9(7-20-5-3-10(18)4-6-20)8-21-12(22)2-1-11(15(13)21)19-16(14)23/h1-2,9-10H,3-8,18H2,(H,19,23)/t9-/m0/s1
InChIKeyPTGVLPMHQWOZMP-VIFPVBQESA-N
XLogP0.35
TPSA84.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4,8(12),9-triene-6,11-dione?
The IUPAC name of (3S)-3-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4,8(12),9-triene-6,11-dione (CID 67527109) is (3S)-3-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4,8(12),9-triene-6,11-dione.
What is the SMILES notation for (3S)-3-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4,8(12),9-triene-6,11-dione?
The canonical SMILES for (3S)-3-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4,8(12),9-triene-6,11-dione is NC1CCN(C[C@H]2Cn3c(=O)ccc4[nH]c(=O)c(F)c2c43)CC1.
What is the InChIKey of (3S)-3-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4,8(12),9-triene-6,11-dione?
The InChIKey is PTGVLPMHQWOZMP-VIFPVBQESA-N. The full InChI is InChI=1S/C16H19FN4O2/c17-14-13-9(7-20-5-3-10(18)4-6-20)8-21-12(22)2-1-11(15(13)21)19-16(14)23/h1-2,9-10H,3-8,18H2,(H,19,23)/t9-/m0/s1.
What are the key properties of (3S)-3-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4,8(12),9-triene-6,11-dione?
(3S)-3-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4,8(12),9-triene-6,11-dione has a molecular weight of 318.35 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4,8(12),9-triene-6,11-dione is sourced from PubChem (CID 67527109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).