(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone

C18H18ClN3O2 — CID 67188141

IUPAC(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
SMILESO=C(N1CCC(c2cccnc2)C1)N1CCOc2ccc(Cl)cc21
InChIInChI=1S/C18H18ClN3O2/c19-15-3-4-17-16(10-15)22(8-9-24-17)18(23)21-7-5-14(12-21)13-2-1-6-20-11-13/h1-4,6,10-11,14H,5,7-9,12H2
InChIKeyYSJISGXKWFYPRX-UHFFFAOYSA-N
MW343.81 g/mol
LogP3.54
Rot. Bonds1

About (6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone

(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone (PubChem CID 67188141) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is (6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
PubChem CID67188141
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Name(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
SMILESO=C(N1CCC(c2cccnc2)C1)N1CCOc2ccc(Cl)cc21
InChIInChI=1S/C18H18ClN3O2/c19-15-3-4-17-16(10-15)22(8-9-24-17)18(23)21-7-5-14(12-21)13-2-1-6-20-11-13/h1-4,6,10-11,14H,5,7-9,12H2
InChIKeyYSJISGXKWFYPRX-UHFFFAOYSA-N
XLogP3.54
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone (CID 67188141) is (6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone is O=C(N1CCC(c2cccnc2)C1)N1CCOc2ccc(Cl)cc21.
What is the InChIKey of (6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
The InChIKey is YSJISGXKWFYPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c19-15-3-4-17-16(10-15)22(8-9-24-17)18(23)21-7-5-14(12-21)13-2-1-6-20-11-13/h1-4,6,10-11,14H,5,7-9,12H2.
What are the key properties of (6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone has a molecular weight of 343.81 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 67188141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).