ethyl 2-[2-(2-chloro-4-fluorophenyl)acetyl]-8-[4-(cyclopropylmethoxy)-2-fluorobenzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylate

C30H33ClF2N2O5 — CID 171698458

IUPACethyl 2-[2-(2-chloro-4-fluorophenyl)acetyl]-8-[4-(cyclopropylmethoxy)-2-fluorobenzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)C1CC2(CCN(C(=O)c3ccc(OCC4CC4)cc3F)CC2)CN1C(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C30H33ClF2N2O5/c1-2-39-29(38)26-16-30(18-35(26)27(36)13-20-5-6-21(32)14-24(20)31)9-11-34(12-10-30)28(37)23-8-7-22(15-25(23)33)40-17-19-3-4-19/h5-8,14-15,19,26H,2-4,9-13,16-18H2,1H3
InChIKeyITMVOLGYTOQXDC-UHFFFAOYSA-N
MW575.05 g/mol
LogP5.04
Rot. Bonds8

About ethyl 2-[2-(2-chloro-4-fluorophenyl)acetyl]-8-[4-(cyclopropylmethoxy)-2-fluorobenzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylate

ethyl 2-[2-(2-chloro-4-fluorophenyl)acetyl]-8-[4-(cyclopropylmethoxy)-2-fluorobenzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylate (PubChem CID 171698458) has the molecular formula C30H33ClF2N2O5 and a molecular weight of 575.05 g/mol. Its IUPAC name is ethyl 2-[2-(2-chloro-4-fluorophenyl)acetyl]-8-[4-(cyclopropylmethoxy)-2-fluorobenzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(2-chloro-4-fluorophenyl)acetyl]-8-[4-(cyclopropylmethoxy)-2-fluorobenzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylate
PubChem CID171698458
Molecular FormulaC30H33ClF2N2O5
Molecular Weight575.05 g/mol
Exact Mass574.20
IUPAC Nameethyl 2-[2-(2-chloro-4-fluorophenyl)acetyl]-8-[4-(cyclopropylmethoxy)-2-fluorobenzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)C1CC2(CCN(C(=O)c3ccc(OCC4CC4)cc3F)CC2)CN1C(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C30H33ClF2N2O5/c1-2-39-29(38)26-16-30(18-35(26)27(36)13-20-5-6-21(32)14-24(20)31)9-11-34(12-10-30)28(37)23-8-7-22(15-25(23)33)40-17-19-3-4-19/h5-8,14-15,19,26H,2-4,9-13,16-18H2,1H3
InChIKeyITMVOLGYTOQXDC-UHFFFAOYSA-N
XLogP5.04
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.05
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-chloro-4-fluorophenyl)acetyl]-8-[4-(cyclopropylmethoxy)-2-fluorobenzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
The IUPAC name of ethyl 2-[2-(2-chloro-4-fluorophenyl)acetyl]-8-[4-(cyclopropylmethoxy)-2-fluorobenzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylate (CID 171698458) is ethyl 2-[2-(2-chloro-4-fluorophenyl)acetyl]-8-[4-(cyclopropylmethoxy)-2-fluorobenzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(2-chloro-4-fluorophenyl)acetyl]-8-[4-(cyclopropylmethoxy)-2-fluorobenzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(2-chloro-4-fluorophenyl)acetyl]-8-[4-(cyclopropylmethoxy)-2-fluorobenzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylate is CCOC(=O)C1CC2(CCN(C(=O)c3ccc(OCC4CC4)cc3F)CC2)CN1C(=O)Cc1ccc(F)cc1Cl.
What is the InChIKey of ethyl 2-[2-(2-chloro-4-fluorophenyl)acetyl]-8-[4-(cyclopropylmethoxy)-2-fluorobenzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
The InChIKey is ITMVOLGYTOQXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF2N2O5/c1-2-39-29(38)26-16-30(18-35(26)27(36)13-20-5-6-21(32)14-24(20)31)9-11-34(12-10-30)28(37)23-8-7-22(15-25(23)33)40-17-19-3-4-19/h5-8,14-15,19,26H,2-4,9-13,16-18H2,1H3.
What are the key properties of ethyl 2-[2-(2-chloro-4-fluorophenyl)acetyl]-8-[4-(cyclopropylmethoxy)-2-fluorobenzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
ethyl 2-[2-(2-chloro-4-fluorophenyl)acetyl]-8-[4-(cyclopropylmethoxy)-2-fluorobenzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylate has a molecular weight of 575.05 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-chloro-4-fluorophenyl)acetyl]-8-[4-(cyclopropylmethoxy)-2-fluorobenzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 171698458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).