(3aR,5S,7aR)-5-methyl-2-[4-[(3-methyl-1,2-oxazol-5-yl)amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C19H20N4O5 — CID 100893616

IUPAC(3aR,5S,7aR)-5-methyl-2-[4-[(3-methyl-1,2-oxazol-5-yl)amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1cc(Nc2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)cc2[N+](=O)[O-])on1
InChIInChI=1S/C19H20N4O5/c1-10-3-5-13-14(7-10)19(25)22(18(13)24)12-4-6-15(16(9-12)23(26)27)20-17-8-11(2)21-28-17/h4,6,8-10,13-14,20H,3,5,7H2,1-2H3/t10-,13+,14+/m0/s1
InChIKeyZJGNAEMHSFXWFH-ZLKJLUDKSA-N
MW384.39 g/mol
LogP3.56
Rot. Bonds4

About (3aR,5S,7aR)-5-methyl-2-[4-[(3-methyl-1,2-oxazol-5-yl)amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,5S,7aR)-5-methyl-2-[4-[(3-methyl-1,2-oxazol-5-yl)amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 100893616) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is (3aR,5S,7aR)-5-methyl-2-[4-[(3-methyl-1,2-oxazol-5-yl)amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,5S,7aR)-5-methyl-2-[4-[(3-methyl-1,2-oxazol-5-yl)amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID100893616
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name(3aR,5S,7aR)-5-methyl-2-[4-[(3-methyl-1,2-oxazol-5-yl)amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1cc(Nc2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)cc2[N+](=O)[O-])on1
InChIInChI=1S/C19H20N4O5/c1-10-3-5-13-14(7-10)19(25)22(18(13)24)12-4-6-15(16(9-12)23(26)27)20-17-8-11(2)21-28-17/h4,6,8-10,13-14,20H,3,5,7H2,1-2H3/t10-,13+,14+/m0/s1
InChIKeyZJGNAEMHSFXWFH-ZLKJLUDKSA-N
XLogP3.56
TPSA118.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-5-methyl-2-[4-[(3-methyl-1,2-oxazol-5-yl)amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,5S,7aR)-5-methyl-2-[4-[(3-methyl-1,2-oxazol-5-yl)amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 100893616) is (3aR,5S,7aR)-5-methyl-2-[4-[(3-methyl-1,2-oxazol-5-yl)amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,5S,7aR)-5-methyl-2-[4-[(3-methyl-1,2-oxazol-5-yl)amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,5S,7aR)-5-methyl-2-[4-[(3-methyl-1,2-oxazol-5-yl)amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1cc(Nc2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)cc2[N+](=O)[O-])on1.
What is the InChIKey of (3aR,5S,7aR)-5-methyl-2-[4-[(3-methyl-1,2-oxazol-5-yl)amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is ZJGNAEMHSFXWFH-ZLKJLUDKSA-N. The full InChI is InChI=1S/C19H20N4O5/c1-10-3-5-13-14(7-10)19(25)22(18(13)24)12-4-6-15(16(9-12)23(26)27)20-17-8-11(2)21-28-17/h4,6,8-10,13-14,20H,3,5,7H2,1-2H3/t10-,13+,14+/m0/s1.
What are the key properties of (3aR,5S,7aR)-5-methyl-2-[4-[(3-methyl-1,2-oxazol-5-yl)amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,5S,7aR)-5-methyl-2-[4-[(3-methyl-1,2-oxazol-5-yl)amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 384.39 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-5-methyl-2-[4-[(3-methyl-1,2-oxazol-5-yl)amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 100893616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).