(1R,2S,8S,9S)-11-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C24H33N3O3 — CID 164700013

IUPAC(1R,2S,8S,9S)-11-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(CC(=O)N3CCOc4ccccc43)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C24H33N3O3/c1-2-6-19-17-13-18(20-8-5-10-23(28)27(19)20)15-25(14-17)16-24(29)26-11-12-30-22-9-4-3-7-21(22)26/h3-4,7,9,17-20H,2,5-6,8,10-16H2,1H3/t17-,18+,19-,20-/m0/s1
InChIKeyVOXKWONRALGLTD-YRPNKDGESA-N
MW411.55 g/mol
LogP2.91
Rot. Bonds4

About (1R,2S,8S,9S)-11-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-11-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164700013) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is (1R,2S,8S,9S)-11-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-11-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164700013
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name(1R,2S,8S,9S)-11-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(CC(=O)N3CCOc4ccccc43)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C24H33N3O3/c1-2-6-19-17-13-18(20-8-5-10-23(28)27(19)20)15-25(14-17)16-24(29)26-11-12-30-22-9-4-3-7-21(22)26/h3-4,7,9,17-20H,2,5-6,8,10-16H2,1H3/t17-,18+,19-,20-/m0/s1
InChIKeyVOXKWONRALGLTD-YRPNKDGESA-N
XLogP2.91
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S,8S,9S)-11-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-11-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-11-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 164700013) is (1R,2S,8S,9S)-11-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-11-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-11-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CCC[C@H]1[C@H]2C[C@H](CN(CC(=O)N3CCOc4ccccc43)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of (1R,2S,8S,9S)-11-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is VOXKWONRALGLTD-YRPNKDGESA-N. The full InChI is InChI=1S/C24H33N3O3/c1-2-6-19-17-13-18(20-8-5-10-23(28)27(19)20)15-25(14-17)16-24(29)26-11-12-30-22-9-4-3-7-21(22)26/h3-4,7,9,17-20H,2,5-6,8,10-16H2,1H3/t17-,18+,19-,20-/m0/s1.
What are the key properties of (1R,2S,8S,9S)-11-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-11-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 411.55 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-11-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164700013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).