2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-ethyl-3,1-benzoxazin-4-one

C21H24N4O2 — CID 59756081

IUPAC2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-ethyl-3,1-benzoxazin-4-one
SMILESCCc1cccc2nc(-c3cccnc3N3CC[C@H](N(C)C)C3)oc(=O)c12
InChIInChI=1S/C21H24N4O2/c1-4-14-7-5-9-17-18(14)21(26)27-20(23-17)16-8-6-11-22-19(16)25-12-10-15(13-25)24(2)3/h5-9,11,15H,4,10,12-13H2,1-3H3/t15-/m0/s1
InChIKeyLAMNMCKYJSNILR-HNNXBMFYSA-N
MW364.45 g/mol
LogP2.95
Rot. Bonds4

About 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-ethyl-3,1-benzoxazin-4-one

2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-ethyl-3,1-benzoxazin-4-one (PubChem CID 59756081) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-ethyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-ethyl-3,1-benzoxazin-4-one
PubChem CID59756081
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-ethyl-3,1-benzoxazin-4-one
SMILESCCc1cccc2nc(-c3cccnc3N3CC[C@H](N(C)C)C3)oc(=O)c12
InChIInChI=1S/C21H24N4O2/c1-4-14-7-5-9-17-18(14)21(26)27-20(23-17)16-8-6-11-22-19(16)25-12-10-15(13-25)24(2)3/h5-9,11,15H,4,10,12-13H2,1-3H3/t15-/m0/s1
InChIKeyLAMNMCKYJSNILR-HNNXBMFYSA-N
XLogP2.95
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-ethyl-3,1-benzoxazin-4-one?
The IUPAC name of 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-ethyl-3,1-benzoxazin-4-one (CID 59756081) is 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-ethyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-ethyl-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-ethyl-3,1-benzoxazin-4-one is CCc1cccc2nc(-c3cccnc3N3CC[C@H](N(C)C)C3)oc(=O)c12.
What is the InChIKey of 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-ethyl-3,1-benzoxazin-4-one?
The InChIKey is LAMNMCKYJSNILR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-4-14-7-5-9-17-18(14)21(26)27-20(23-17)16-8-6-11-22-19(16)25-12-10-15(13-25)24(2)3/h5-9,11,15H,4,10,12-13H2,1-3H3/t15-/m0/s1.
What are the key properties of 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-ethyl-3,1-benzoxazin-4-one?
2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-ethyl-3,1-benzoxazin-4-one has a molecular weight of 364.45 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-ethyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 59756081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).