6-methoxy-1-methyl-7-[[3-[(2S)-piperidin-2-yl]anilino]methyl]-4H-3,1-benzoxazin-2-one

C22H27N3O3 — CID 70140102

IUPAC6-methoxy-1-methyl-7-[[3-[(2S)-piperidin-2-yl]anilino]methyl]-4H-3,1-benzoxazin-2-one
SMILESCOc1cc2c(cc1CNc1cccc([C@@H]3CCCCN3)c1)N(C)C(=O)OC2
InChIInChI=1S/C22H27N3O3/c1-25-20-11-16(21(27-2)12-17(20)14-28-22(25)26)13-24-18-7-5-6-15(10-18)19-8-3-4-9-23-19/h5-7,10-12,19,23-24H,3-4,8-9,13-14H2,1-2H3/t19-/m0/s1
InChIKeyVQYOTLYOMNNKGD-IBGZPJMESA-N
MW381.48 g/mol
LogP4.21
Rot. Bonds5

About 6-methoxy-1-methyl-7-[[3-[(2S)-piperidin-2-yl]anilino]methyl]-4H-3,1-benzoxazin-2-one

6-methoxy-1-methyl-7-[[3-[(2S)-piperidin-2-yl]anilino]methyl]-4H-3,1-benzoxazin-2-one (PubChem CID 70140102) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 6-methoxy-1-methyl-7-[[3-[(2S)-piperidin-2-yl]anilino]methyl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-methoxy-1-methyl-7-[[3-[(2S)-piperidin-2-yl]anilino]methyl]-4H-3,1-benzoxazin-2-one
PubChem CID70140102
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name6-methoxy-1-methyl-7-[[3-[(2S)-piperidin-2-yl]anilino]methyl]-4H-3,1-benzoxazin-2-one
SMILESCOc1cc2c(cc1CNc1cccc([C@@H]3CCCCN3)c1)N(C)C(=O)OC2
InChIInChI=1S/C22H27N3O3/c1-25-20-11-16(21(27-2)12-17(20)14-28-22(25)26)13-24-18-7-5-6-15(10-18)19-8-3-4-9-23-19/h5-7,10-12,19,23-24H,3-4,8-9,13-14H2,1-2H3/t19-/m0/s1
InChIKeyVQYOTLYOMNNKGD-IBGZPJMESA-N
XLogP4.21
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-methyl-7-[[3-[(2S)-piperidin-2-yl]anilino]methyl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 6-methoxy-1-methyl-7-[[3-[(2S)-piperidin-2-yl]anilino]methyl]-4H-3,1-benzoxazin-2-one (CID 70140102) is 6-methoxy-1-methyl-7-[[3-[(2S)-piperidin-2-yl]anilino]methyl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-methoxy-1-methyl-7-[[3-[(2S)-piperidin-2-yl]anilino]methyl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-methoxy-1-methyl-7-[[3-[(2S)-piperidin-2-yl]anilino]methyl]-4H-3,1-benzoxazin-2-one is COc1cc2c(cc1CNc1cccc([C@@H]3CCCCN3)c1)N(C)C(=O)OC2.
What is the InChIKey of 6-methoxy-1-methyl-7-[[3-[(2S)-piperidin-2-yl]anilino]methyl]-4H-3,1-benzoxazin-2-one?
The InChIKey is VQYOTLYOMNNKGD-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N3O3/c1-25-20-11-16(21(27-2)12-17(20)14-28-22(25)26)13-24-18-7-5-6-15(10-18)19-8-3-4-9-23-19/h5-7,10-12,19,23-24H,3-4,8-9,13-14H2,1-2H3/t19-/m0/s1.
What are the key properties of 6-methoxy-1-methyl-7-[[3-[(2S)-piperidin-2-yl]anilino]methyl]-4H-3,1-benzoxazin-2-one?
6-methoxy-1-methyl-7-[[3-[(2S)-piperidin-2-yl]anilino]methyl]-4H-3,1-benzoxazin-2-one has a molecular weight of 381.48 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-methyl-7-[[3-[(2S)-piperidin-2-yl]anilino]methyl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 70140102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).