(1S,10S)-13-(cyclobutanecarbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

C16H21N3O2 — CID 136676458

IUPAC(1S,10S)-13-(cyclobutanecarbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCc1nc2c(c(=O)[nH]1)C[C@@H]1CC[C@@H](C2)N1C(=O)C1CCC1
InChIInChI=1S/C16H21N3O2/c1-9-17-14-8-12-6-5-11(7-13(14)15(20)18-9)19(12)16(21)10-3-2-4-10/h10-12H,2-8H2,1H3,(H,17,18,20)/t11-,12-/m0/s1
InChIKeyNGRGVFURWQPCOU-RYUDHWBXSA-N
MW287.36 g/mol
LogP1.34
Rot. Bonds1

About (1S,10S)-13-(cyclobutanecarbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one

(1S,10S)-13-(cyclobutanecarbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (PubChem CID 136676458) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (1S,10S)-13-(cyclobutanecarbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.

Molecular Properties

Compound Name(1S,10S)-13-(cyclobutanecarbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
PubChem CID136676458
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(1S,10S)-13-(cyclobutanecarbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
SMILESCc1nc2c(c(=O)[nH]1)C[C@@H]1CC[C@@H](C2)N1C(=O)C1CCC1
InChIInChI=1S/C16H21N3O2/c1-9-17-14-8-12-6-5-11(7-13(14)15(20)18-9)19(12)16(21)10-3-2-4-10/h10-12H,2-8H2,1H3,(H,17,18,20)/t11-,12-/m0/s1
InChIKeyNGRGVFURWQPCOU-RYUDHWBXSA-N
XLogP1.34
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,10S)-13-(cyclobutanecarbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The IUPAC name of (1S,10S)-13-(cyclobutanecarbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one (CID 136676458) is (1S,10S)-13-(cyclobutanecarbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one.
What is the SMILES notation for (1S,10S)-13-(cyclobutanecarbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The canonical SMILES for (1S,10S)-13-(cyclobutanecarbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is Cc1nc2c(c(=O)[nH]1)C[C@@H]1CC[C@@H](C2)N1C(=O)C1CCC1.
What is the InChIKey of (1S,10S)-13-(cyclobutanecarbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
The InChIKey is NGRGVFURWQPCOU-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-9-17-14-8-12-6-5-11(7-13(14)15(20)18-9)19(12)16(21)10-3-2-4-10/h10-12H,2-8H2,1H3,(H,17,18,20)/t11-,12-/m0/s1.
What are the key properties of (1S,10S)-13-(cyclobutanecarbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one?
(1S,10S)-13-(cyclobutanecarbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one has a molecular weight of 287.36 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S)-13-(cyclobutanecarbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one is sourced from PubChem (CID 136676458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).