[5-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-3-methoxynaphthalen-2-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate

C39H40F2N4O7 — CID 46938281

IUPAC[5-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-3-methoxynaphthalen-2-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate
SMILESCOc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)cccc2cc1OCCCN1CC(OC(=O)CN)C2(CC2)C1
InChIInChI=1S/C39H40F2N4O7/c1-49-32-20-28-24(18-33(32)50-17-3-16-45-22-34(52-35(46)21-42)38(23-45)12-13-38)4-2-5-30(28)51-31-11-10-27(19-29(31)41)44-37(48)39(14-15-39)36(47)43-26-8-6-25(40)7-9-26/h2,4-11,18-20,34H,3,12-17,21-23,42H2,1H3,(H,43,47)(H,44,48)
InChIKeySGXLMSNQGGVCFK-UHFFFAOYSA-N
MW714.77 g/mol
LogP6.01
Rot. Bonds14

About [5-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-3-methoxynaphthalen-2-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate

[5-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-3-methoxynaphthalen-2-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate (PubChem CID 46938281) has the molecular formula C39H40F2N4O7 and a molecular weight of 714.77 g/mol. Its IUPAC name is [5-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-3-methoxynaphthalen-2-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate.

Molecular Properties

Compound Name[5-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-3-methoxynaphthalen-2-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate
PubChem CID46938281
Molecular FormulaC39H40F2N4O7
Molecular Weight714.77 g/mol
Exact Mass714.29
IUPAC Name[5-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-3-methoxynaphthalen-2-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate
SMILESCOc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)cccc2cc1OCCCN1CC(OC(=O)CN)C2(CC2)C1
InChIInChI=1S/C39H40F2N4O7/c1-49-32-20-28-24(18-33(32)50-17-3-16-45-22-34(52-35(46)21-42)38(23-45)12-13-38)4-2-5-30(28)51-31-11-10-27(19-29(31)41)44-37(48)39(14-15-39)36(47)43-26-8-6-25(40)7-9-26/h2,4-11,18-20,34H,3,12-17,21-23,42H2,1H3,(H,43,47)(H,44,48)
InChIKeySGXLMSNQGGVCFK-UHFFFAOYSA-N
XLogP6.01
TPSA141.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.77
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-3-methoxynaphthalen-2-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate?
The IUPAC name of [5-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-3-methoxynaphthalen-2-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate (CID 46938281) is [5-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-3-methoxynaphthalen-2-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate.
What is the SMILES notation for [5-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-3-methoxynaphthalen-2-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate?
The canonical SMILES for [5-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-3-methoxynaphthalen-2-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)cccc2cc1OCCCN1CC(OC(=O)CN)C2(CC2)C1.
What is the InChIKey of [5-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-3-methoxynaphthalen-2-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate?
The InChIKey is SGXLMSNQGGVCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F2N4O7/c1-49-32-20-28-24(18-33(32)50-17-3-16-45-22-34(52-35(46)21-42)38(23-45)12-13-38)4-2-5-30(28)51-31-11-10-27(19-29(31)41)44-37(48)39(14-15-39)36(47)43-26-8-6-25(40)7-9-26/h2,4-11,18-20,34H,3,12-17,21-23,42H2,1H3,(H,43,47)(H,44,48).
What are the key properties of [5-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-3-methoxynaphthalen-2-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate?
[5-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-3-methoxynaphthalen-2-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate has a molecular weight of 714.77 g/mol, XLogP of 6.01, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[5-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-3-methoxynaphthalen-2-yl]oxypropyl]-5-azaspiro[2.4]heptan-7-yl] 2-aminoacetate is sourced from PubChem (CID 46938281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).