5-[[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide

C18H23N3O3 — CID 99630582

IUPAC5-[[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide
SMILESCOc1ccc2c(c1)N(Cc1ccc(C(=O)N(C)C)[nH]1)C[C@H](C)O2
InChIInChI=1S/C18H23N3O3/c1-12-10-21(16-9-14(23-4)6-8-17(16)24-12)11-13-5-7-15(19-13)18(22)20(2)3/h5-9,12,19H,10-11H2,1-4H3/t12-/m0/s1
InChIKeyFKHVSDNJVOREMY-LBPRGKRZSA-N
MW329.40 g/mol
LogP2.51
Rot. Bonds4

About 5-[[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide

5-[[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 99630582) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 5-[[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-[[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID99630582
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name5-[[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide
SMILESCOc1ccc2c(c1)N(Cc1ccc(C(=O)N(C)C)[nH]1)C[C@H](C)O2
InChIInChI=1S/C18H23N3O3/c1-12-10-21(16-9-14(23-4)6-8-17(16)24-12)11-13-5-7-15(19-13)18(22)20(2)3/h5-9,12,19H,10-11H2,1-4H3/t12-/m0/s1
InChIKeyFKHVSDNJVOREMY-LBPRGKRZSA-N
XLogP2.51
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 5-[[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide (CID 99630582) is 5-[[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 5-[[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 5-[[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide is COc1ccc2c(c1)N(Cc1ccc(C(=O)N(C)C)[nH]1)C[C@H](C)O2.
What is the InChIKey of 5-[[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is FKHVSDNJVOREMY-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-12-10-21(16-9-14(23-4)6-8-17(16)24-12)11-13-5-7-15(19-13)18(22)20(2)3/h5-9,12,19H,10-11H2,1-4H3/t12-/m0/s1.
What are the key properties of 5-[[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide?
5-[[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 99630582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).