1-methyl-6-[[(1R,9R)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-3H-azepin-2-one

C26H33N7O2 — CID 174332002

IUPAC1-methyl-6-[[(1R,9R)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-3H-azepin-2-one
SMILESCNCc1cccc(N2c3nc(NC4=CN(C)C(=O)CC=C4)ncc3[C@@]3(C)COC(C)(C)C[C@@H]23)n1
InChIInChI=1S/C26H33N7O2/c1-25(2)12-20-26(3,16-35-25)19-14-28-24(30-18-9-7-11-22(34)32(5)15-18)31-23(19)33(20)21-10-6-8-17(29-21)13-27-4/h6-10,14-15,20,27H,11-13,16H2,1-5H3,(H,28,30,31)/t20-,26-/m1/s1
InChIKeyOGSDGPBNFYPKSN-FQRUVTKNSA-N
MW475.60 g/mol
LogP3.24
Rot. Bonds5

About 1-methyl-6-[[(1R,9R)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-3H-azepin-2-one

1-methyl-6-[[(1R,9R)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-3H-azepin-2-one (PubChem CID 174332002) has the molecular formula C26H33N7O2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 1-methyl-6-[[(1R,9R)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-3H-azepin-2-one.

Molecular Properties

Compound Name1-methyl-6-[[(1R,9R)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-3H-azepin-2-one
PubChem CID174332002
Molecular FormulaC26H33N7O2
Molecular Weight475.60 g/mol
Exact Mass475.27
IUPAC Name1-methyl-6-[[(1R,9R)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-3H-azepin-2-one
SMILESCNCc1cccc(N2c3nc(NC4=CN(C)C(=O)CC=C4)ncc3[C@@]3(C)COC(C)(C)C[C@@H]23)n1
InChIInChI=1S/C26H33N7O2/c1-25(2)12-20-26(3,16-35-25)19-14-28-24(30-18-9-7-11-22(34)32(5)15-18)31-23(19)33(20)21-10-6-8-17(29-21)13-27-4/h6-10,14-15,20,27H,11-13,16H2,1-5H3,(H,28,30,31)/t20-,26-/m1/s1
InChIKeyOGSDGPBNFYPKSN-FQRUVTKNSA-N
XLogP3.24
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-methyl-6-[[(1R,9R)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-3H-azepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[[(1R,9R)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-3H-azepin-2-one?
The IUPAC name of 1-methyl-6-[[(1R,9R)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-3H-azepin-2-one (CID 174332002) is 1-methyl-6-[[(1R,9R)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-3H-azepin-2-one.
What is the SMILES notation for 1-methyl-6-[[(1R,9R)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-3H-azepin-2-one?
The canonical SMILES for 1-methyl-6-[[(1R,9R)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-3H-azepin-2-one is CNCc1cccc(N2c3nc(NC4=CN(C)C(=O)CC=C4)ncc3[C@@]3(C)COC(C)(C)C[C@@H]23)n1.
What is the InChIKey of 1-methyl-6-[[(1R,9R)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-3H-azepin-2-one?
The InChIKey is OGSDGPBNFYPKSN-FQRUVTKNSA-N. The full InChI is InChI=1S/C26H33N7O2/c1-25(2)12-20-26(3,16-35-25)19-14-28-24(30-18-9-7-11-22(34)32(5)15-18)31-23(19)33(20)21-10-6-8-17(29-21)13-27-4/h6-10,14-15,20,27H,11-13,16H2,1-5H3,(H,28,30,31)/t20-,26-/m1/s1.
What are the key properties of 1-methyl-6-[[(1R,9R)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-3H-azepin-2-one?
1-methyl-6-[[(1R,9R)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-3H-azepin-2-one has a molecular weight of 475.60 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[[(1R,9R)-1,11,11-trimethyl-8-[6-(methylaminomethyl)-2-pyridinyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-yl]amino]-3H-azepin-2-one is sourced from PubChem (CID 174332002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).