2-[(3aR,7aS)-2-(4-cyanonaphthalen-1-yl)-3a,7-dimethyl-1,3-dioxo-6,7a-dihydro-5H-4,7-epoxyisoindol-4-yl]ethyl N-(4-fluorophenyl)carbamate

C30H26FN3O5 — CID 70917523

IUPAC2-[(3aR,7aS)-2-(4-cyanonaphthalen-1-yl)-3a,7-dimethyl-1,3-dioxo-6,7a-dihydro-5H-4,7-epoxyisoindol-4-yl]ethyl N-(4-fluorophenyl)carbamate
SMILESCC12CCC(CCOC(=O)Nc3ccc(F)cc3)(O1)[C@]1(C)C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@H]21
InChIInChI=1S/C30H26FN3O5/c1-28-13-14-30(39-28,15-16-38-27(37)33-20-10-8-19(31)9-11-20)29(2)24(28)25(35)34(26(29)36)23-12-7-18(17-32)21-5-3-4-6-22(21)23/h3-12,24H,13-16H2,1-2H3,(H,33,37)/t24-,28?,29+,30?/m1/s1
InChIKeyCMVADBSUQJACAV-GINCARPYSA-N
MW527.55 g/mol
LogP5.31
Rot. Bonds5

About 2-[(3aR,7aS)-2-(4-cyanonaphthalen-1-yl)-3a,7-dimethyl-1,3-dioxo-6,7a-dihydro-5H-4,7-epoxyisoindol-4-yl]ethyl N-(4-fluorophenyl)carbamate

2-[(3aR,7aS)-2-(4-cyanonaphthalen-1-yl)-3a,7-dimethyl-1,3-dioxo-6,7a-dihydro-5H-4,7-epoxyisoindol-4-yl]ethyl N-(4-fluorophenyl)carbamate (PubChem CID 70917523) has the molecular formula C30H26FN3O5 and a molecular weight of 527.55 g/mol. Its IUPAC name is 2-[(3aR,7aS)-2-(4-cyanonaphthalen-1-yl)-3a,7-dimethyl-1,3-dioxo-6,7a-dihydro-5H-4,7-epoxyisoindol-4-yl]ethyl N-(4-fluorophenyl)carbamate.

Molecular Properties

Compound Name2-[(3aR,7aS)-2-(4-cyanonaphthalen-1-yl)-3a,7-dimethyl-1,3-dioxo-6,7a-dihydro-5H-4,7-epoxyisoindol-4-yl]ethyl N-(4-fluorophenyl)carbamate
PubChem CID70917523
Molecular FormulaC30H26FN3O5
Molecular Weight527.55 g/mol
Exact Mass527.19
IUPAC Name2-[(3aR,7aS)-2-(4-cyanonaphthalen-1-yl)-3a,7-dimethyl-1,3-dioxo-6,7a-dihydro-5H-4,7-epoxyisoindol-4-yl]ethyl N-(4-fluorophenyl)carbamate
SMILESCC12CCC(CCOC(=O)Nc3ccc(F)cc3)(O1)[C@]1(C)C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@H]21
InChIInChI=1S/C30H26FN3O5/c1-28-13-14-30(39-28,15-16-38-27(37)33-20-10-8-19(31)9-11-20)29(2)24(28)25(35)34(26(29)36)23-12-7-18(17-32)21-5-3-4-6-22(21)23/h3-12,24H,13-16H2,1-2H3,(H,33,37)/t24-,28?,29+,30?/m1/s1
InChIKeyCMVADBSUQJACAV-GINCARPYSA-N
XLogP5.31
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.55
LogP ≤ 55.31
H-Bond Donors ≤ 51
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 2-[(3aR,7aS)-2-(4-cyanonaphthalen-1-yl)-3a,7-dimethyl-1,3-dioxo-6,7a-dihydro-5H-4,7-epoxyisoindol-4-yl]ethyl N-(4-fluorophenyl)carbamate?
The IUPAC name of 2-[(3aR,7aS)-2-(4-cyanonaphthalen-1-yl)-3a,7-dimethyl-1,3-dioxo-6,7a-dihydro-5H-4,7-epoxyisoindol-4-yl]ethyl N-(4-fluorophenyl)carbamate (CID 70917523) is 2-[(3aR,7aS)-2-(4-cyanonaphthalen-1-yl)-3a,7-dimethyl-1,3-dioxo-6,7a-dihydro-5H-4,7-epoxyisoindol-4-yl]ethyl N-(4-fluorophenyl)carbamate.
What is the SMILES notation for 2-[(3aR,7aS)-2-(4-cyanonaphthalen-1-yl)-3a,7-dimethyl-1,3-dioxo-6,7a-dihydro-5H-4,7-epoxyisoindol-4-yl]ethyl N-(4-fluorophenyl)carbamate?
The canonical SMILES for 2-[(3aR,7aS)-2-(4-cyanonaphthalen-1-yl)-3a,7-dimethyl-1,3-dioxo-6,7a-dihydro-5H-4,7-epoxyisoindol-4-yl]ethyl N-(4-fluorophenyl)carbamate is CC12CCC(CCOC(=O)Nc3ccc(F)cc3)(O1)[C@]1(C)C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)[C@H]21.
What is the InChIKey of 2-[(3aR,7aS)-2-(4-cyanonaphthalen-1-yl)-3a,7-dimethyl-1,3-dioxo-6,7a-dihydro-5H-4,7-epoxyisoindol-4-yl]ethyl N-(4-fluorophenyl)carbamate?
The InChIKey is CMVADBSUQJACAV-GINCARPYSA-N. The full InChI is InChI=1S/C30H26FN3O5/c1-28-13-14-30(39-28,15-16-38-27(37)33-20-10-8-19(31)9-11-20)29(2)24(28)25(35)34(26(29)36)23-12-7-18(17-32)21-5-3-4-6-22(21)23/h3-12,24H,13-16H2,1-2H3,(H,33,37)/t24-,28?,29+,30?/m1/s1.
What are the key properties of 2-[(3aR,7aS)-2-(4-cyanonaphthalen-1-yl)-3a,7-dimethyl-1,3-dioxo-6,7a-dihydro-5H-4,7-epoxyisoindol-4-yl]ethyl N-(4-fluorophenyl)carbamate?
2-[(3aR,7aS)-2-(4-cyanonaphthalen-1-yl)-3a,7-dimethyl-1,3-dioxo-6,7a-dihydro-5H-4,7-epoxyisoindol-4-yl]ethyl N-(4-fluorophenyl)carbamate has a molecular weight of 527.55 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aS)-2-(4-cyanonaphthalen-1-yl)-3a,7-dimethyl-1,3-dioxo-6,7a-dihydro-5H-4,7-epoxyisoindol-4-yl]ethyl N-(4-fluorophenyl)carbamate is sourced from PubChem (CID 70917523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).