(1S,4R,7Z,14S,18R)-4-acetyl-14-amino-18-methyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione

C20H31N3O3 — CID 59167821

IUPAC(1S,4R,7Z,14S,18R)-4-acetyl-14-amino-18-methyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione
SMILESCC(=O)[C@@]12CC1/C=C\CCCCC[C@H](N)C(=O)N1C[C@H](C)C[C@H]1C(=O)N2
InChIInChI=1S/C20H31N3O3/c1-13-10-17-18(25)22-20(14(2)24)11-15(20)8-6-4-3-5-7-9-16(21)19(26)23(17)12-13/h6,8,13,15-17H,3-5,7,9-12,21H2,1-2H3,(H,22,25)/b8-6-/t13-,15?,16+,17+,20+/m1/s1
InChIKeyWEYURTLJJVXSQO-VIXZBIFGSA-N
MW361.49 g/mol
LogP1.53
Rot. Bonds1

About (1S,4R,7Z,14S,18R)-4-acetyl-14-amino-18-methyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione

(1S,4R,7Z,14S,18R)-4-acetyl-14-amino-18-methyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione (PubChem CID 59167821) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is (1S,4R,7Z,14S,18R)-4-acetyl-14-amino-18-methyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione.

Molecular Properties

Compound Name(1S,4R,7Z,14S,18R)-4-acetyl-14-amino-18-methyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione
PubChem CID59167821
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name(1S,4R,7Z,14S,18R)-4-acetyl-14-amino-18-methyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione
SMILESCC(=O)[C@@]12CC1/C=C\CCCCC[C@H](N)C(=O)N1C[C@H](C)C[C@H]1C(=O)N2
InChIInChI=1S/C20H31N3O3/c1-13-10-17-18(25)22-20(14(2)24)11-15(20)8-6-4-3-5-7-9-16(21)19(26)23(17)12-13/h6,8,13,15-17H,3-5,7,9-12,21H2,1-2H3,(H,22,25)/b8-6-/t13-,15?,16+,17+,20+/m1/s1
InChIKeyWEYURTLJJVXSQO-VIXZBIFGSA-N
XLogP1.53
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4R,7Z,14S,18R)-4-acetyl-14-amino-18-methyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,7Z,14S,18R)-4-acetyl-14-amino-18-methyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione?
The IUPAC name of (1S,4R,7Z,14S,18R)-4-acetyl-14-amino-18-methyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione (CID 59167821) is (1S,4R,7Z,14S,18R)-4-acetyl-14-amino-18-methyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione.
What is the SMILES notation for (1S,4R,7Z,14S,18R)-4-acetyl-14-amino-18-methyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione?
The canonical SMILES for (1S,4R,7Z,14S,18R)-4-acetyl-14-amino-18-methyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione is CC(=O)[C@@]12CC1/C=C\CCCCC[C@H](N)C(=O)N1C[C@H](C)C[C@H]1C(=O)N2.
What is the InChIKey of (1S,4R,7Z,14S,18R)-4-acetyl-14-amino-18-methyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione?
The InChIKey is WEYURTLJJVXSQO-VIXZBIFGSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-13-10-17-18(25)22-20(14(2)24)11-15(20)8-6-4-3-5-7-9-16(21)19(26)23(17)12-13/h6,8,13,15-17H,3-5,7,9-12,21H2,1-2H3,(H,22,25)/b8-6-/t13-,15?,16+,17+,20+/m1/s1.
What are the key properties of (1S,4R,7Z,14S,18R)-4-acetyl-14-amino-18-methyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione?
(1S,4R,7Z,14S,18R)-4-acetyl-14-amino-18-methyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione has a molecular weight of 361.49 g/mol, XLogP of 1.53, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7Z,14S,18R)-4-acetyl-14-amino-18-methyl-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-2,15-dione is sourced from PubChem (CID 59167821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).