4-[(3aR,7aS)-4-(1,3-benzoxazol-2-ylmethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

C28H21N3O4 — CID 70917478

IUPAC4-[(3aR,7aS)-4-(1,3-benzoxazol-2-ylmethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESCC12CCC(Cc3nc4ccccc4o3)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@@H]12
InChIInChI=1S/C28H21N3O4/c1-27-12-13-28(35-27,14-22-30-19-8-4-5-9-21(19)34-22)24-23(27)25(32)31(26(24)33)20-11-10-16(15-29)17-6-2-3-7-18(17)20/h2-11,23-24H,12-14H2,1H3/t23-,24+,27?,28?/m1/s1
InChIKeyWPJIZJGUTALLNO-JRFXRKNHSA-N
MW463.49 g/mol
LogP4.52
Rot. Bonds3

About 4-[(3aR,7aS)-4-(1,3-benzoxazol-2-ylmethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

4-[(3aR,7aS)-4-(1,3-benzoxazol-2-ylmethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 70917478) has the molecular formula C28H21N3O4 and a molecular weight of 463.49 g/mol. Its IUPAC name is 4-[(3aR,7aS)-4-(1,3-benzoxazol-2-ylmethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(3aR,7aS)-4-(1,3-benzoxazol-2-ylmethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
PubChem CID70917478
Molecular FormulaC28H21N3O4
Molecular Weight463.49 g/mol
Exact Mass463.15
IUPAC Name4-[(3aR,7aS)-4-(1,3-benzoxazol-2-ylmethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESCC12CCC(Cc3nc4ccccc4o3)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@@H]12
InChIInChI=1S/C28H21N3O4/c1-27-12-13-28(35-27,14-22-30-19-8-4-5-9-21(19)34-22)24-23(27)25(32)31(26(24)33)20-11-10-16(15-29)17-6-2-3-7-18(17)20/h2-11,23-24H,12-14H2,1H3/t23-,24+,27?,28?/m1/s1
InChIKeyWPJIZJGUTALLNO-JRFXRKNHSA-N
XLogP4.52
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aS)-4-(1,3-benzoxazol-2-ylmethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(3aR,7aS)-4-(1,3-benzoxazol-2-ylmethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 70917478) is 4-[(3aR,7aS)-4-(1,3-benzoxazol-2-ylmethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(3aR,7aS)-4-(1,3-benzoxazol-2-ylmethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(3aR,7aS)-4-(1,3-benzoxazol-2-ylmethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is CC12CCC(Cc3nc4ccccc4o3)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@@H]12.
What is the InChIKey of 4-[(3aR,7aS)-4-(1,3-benzoxazol-2-ylmethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The InChIKey is WPJIZJGUTALLNO-JRFXRKNHSA-N. The full InChI is InChI=1S/C28H21N3O4/c1-27-12-13-28(35-27,14-22-30-19-8-4-5-9-21(19)34-22)24-23(27)25(32)31(26(24)33)20-11-10-16(15-29)17-6-2-3-7-18(17)20/h2-11,23-24H,12-14H2,1H3/t23-,24+,27?,28?/m1/s1.
What are the key properties of 4-[(3aR,7aS)-4-(1,3-benzoxazol-2-ylmethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
4-[(3aR,7aS)-4-(1,3-benzoxazol-2-ylmethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 463.49 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aS)-4-(1,3-benzoxazol-2-ylmethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 70917478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).