(1S,9R)-11-[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C19H19ClN6O2 — CID 1074704

IUPAC(1S,9R)-11-[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@@H]1C[C@H]2CN(c2nc(Cl)nc(NCc3ccco3)n2)C1
InChIInChI=1S/C19H19ClN6O2/c20-17-22-18(21-8-14-3-2-6-28-14)24-19(23-17)25-9-12-7-13(11-25)15-4-1-5-16(27)26(15)10-12/h1-6,12-13H,7-11H2,(H,21,22,23,24)/t12-,13+/m1/s1
InChIKeyHHWFEUZQCJPBKX-OLZOCXBDSA-N
MW398.85 g/mol
LogP2.52
Rot. Bonds4

About (1S,9R)-11-[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 1074704) has the molecular formula C19H19ClN6O2 and a molecular weight of 398.85 g/mol. Its IUPAC name is (1S,9R)-11-[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R)-11-[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID1074704
Molecular FormulaC19H19ClN6O2
Molecular Weight398.85 g/mol
Exact Mass398.13
IUPAC Name(1S,9R)-11-[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@@H]1C[C@H]2CN(c2nc(Cl)nc(NCc3ccco3)n2)C1
InChIInChI=1S/C19H19ClN6O2/c20-17-22-18(21-8-14-3-2-6-28-14)24-19(23-17)25-9-12-7-13(11-25)15-4-1-5-16(27)26(15)10-12/h1-6,12-13H,7-11H2,(H,21,22,23,24)/t12-,13+/m1/s1
InChIKeyHHWFEUZQCJPBKX-OLZOCXBDSA-N
XLogP2.52
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S,9R)-11-[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1S,9S)-11-[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7273110
11-[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 4915955
(1S,9R)-11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 26370611
(1S,9R)-11-[4-(4-chloroanilino)-6-ethoxy-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 26524925
N-(furan-2-ylmethyl)-5-oxo-5-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentanamide
CID 51815012
11-[6-(thiophen-2-ylmethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 74455043
(1S,9S)-11-[3-(furan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98561608
5-(furan-2-ylmethyl)-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-1,3-diazinane-2,4,6-trione
CID 3747356
(1S,9S)-11-(4-pyridin-3-ylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 72879253
2,5-bis[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]cyclohexa-2,5-diene-1,4-dione
CID 15485556
2-[2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 70767572
6-chloro-4-N-ethyl-2-N-(furan-2-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 1146272

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9R)-11-[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 1074704) is (1S,9R)-11-[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R)-11-[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9R)-11-[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1C[C@@H]1C[C@H]2CN(c2nc(Cl)nc(NCc3ccco3)n2)C1.
What is the InChIKey of (1S,9R)-11-[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is HHWFEUZQCJPBKX-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H19ClN6O2/c20-17-22-18(21-8-14-3-2-6-28-14)24-19(23-17)25-9-12-7-13(11-25)15-4-1-5-16(27)26(15)10-12/h1-6,12-13H,7-11H2,(H,21,22,23,24)/t12-,13+/m1/s1.
What are the key properties of (1S,9R)-11-[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9R)-11-[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 398.85 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-11-[4-chloro-6-(furan-2-ylmethylamino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 1074704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).