(1S,6R,7S)-8-acetyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione

C19H16N4O5 — CID 23599036

IUPAC(1S,6R,7S)-8-acetyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC(=O)N1C[C@@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])c4ccccc34)C(=O)N21
InChIInChI=1S/C19H16N4O5/c1-10(24)20-9-11-8-16(20)17-18(25)22(19(26)21(11)17)14-6-7-15(23(27)28)13-5-3-2-4-12(13)14/h2-7,11,16-17H,8-9H2,1H3/t11-,16-,17+/m0/s1
InChIKeyTYXQHVBCPCJCJA-MZPVMMEZSA-N
MW380.36 g/mol
LogP1.89
Rot. Bonds2

About (1S,6R,7S)-8-acetyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,6R,7S)-8-acetyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 23599036) has the molecular formula C19H16N4O5 and a molecular weight of 380.36 g/mol. Its IUPAC name is (1S,6R,7S)-8-acetyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,6R,7S)-8-acetyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID23599036
Molecular FormulaC19H16N4O5
Molecular Weight380.36 g/mol
Exact Mass380.11
IUPAC Name(1S,6R,7S)-8-acetyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC(=O)N1C[C@@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])c4ccccc34)C(=O)N21
InChIInChI=1S/C19H16N4O5/c1-10(24)20-9-11-8-16(20)17-18(25)22(19(26)21(11)17)14-6-7-15(23(27)28)13-5-3-2-4-12(13)14/h2-7,11,16-17H,8-9H2,1H3/t11-,16-,17+/m0/s1
InChIKeyTYXQHVBCPCJCJA-MZPVMMEZSA-N
XLogP1.89
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,7S)-8-acetyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,6R,7S)-8-acetyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (CID 23599036) is (1S,6R,7S)-8-acetyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,6R,7S)-8-acetyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,6R,7S)-8-acetyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is CC(=O)N1C[C@@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])c4ccccc34)C(=O)N21.
What is the InChIKey of (1S,6R,7S)-8-acetyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is TYXQHVBCPCJCJA-MZPVMMEZSA-N. The full InChI is InChI=1S/C19H16N4O5/c1-10(24)20-9-11-8-16(20)17-18(25)22(19(26)21(11)17)14-6-7-15(23(27)28)13-5-3-2-4-12(13)14/h2-7,11,16-17H,8-9H2,1H3/t11-,16-,17+/m0/s1.
What are the key properties of (1S,6R,7S)-8-acetyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,6R,7S)-8-acetyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 380.36 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7S)-8-acetyl-4-(4-nitronaphthalen-1-yl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 23599036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).