4-(cyclopropylmethyl)-3-[[4-(difluoromethoxy)phenyl]methyl]-4-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C26H29F3N2O3 — CID 90423737

IUPAC4-(cyclopropylmethyl)-3-[[4-(difluoromethoxy)phenyl]methyl]-4-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCNCC2)C(Cc2ccc(F)cc2)(CC2CC2)N1Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C26H29F3N2O3/c27-21-7-3-19(4-8-21)16-25(15-18-1-2-18)26(11-13-30-14-12-26)34-24(32)31(25)17-20-5-9-22(10-6-20)33-23(28)29/h3-10,18,23,30H,1-2,11-17H2
InChIKeyDOFPOPFHJNJMSQ-UHFFFAOYSA-N
MW474.52 g/mol
LogP5.28
Rot. Bonds8

About 4-(cyclopropylmethyl)-3-[[4-(difluoromethoxy)phenyl]methyl]-4-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

4-(cyclopropylmethyl)-3-[[4-(difluoromethoxy)phenyl]methyl]-4-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 90423737) has the molecular formula C26H29F3N2O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-3-[[4-(difluoromethoxy)phenyl]methyl]-4-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-3-[[4-(difluoromethoxy)phenyl]methyl]-4-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID90423737
Molecular FormulaC26H29F3N2O3
Molecular Weight474.52 g/mol
Exact Mass474.21
IUPAC Name4-(cyclopropylmethyl)-3-[[4-(difluoromethoxy)phenyl]methyl]-4-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCNCC2)C(Cc2ccc(F)cc2)(CC2CC2)N1Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C26H29F3N2O3/c27-21-7-3-19(4-8-21)16-25(15-18-1-2-18)26(11-13-30-14-12-26)34-24(32)31(25)17-20-5-9-22(10-6-20)33-23(28)29/h3-10,18,23,30H,1-2,11-17H2
InChIKeyDOFPOPFHJNJMSQ-UHFFFAOYSA-N
XLogP5.28
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-3-[[4-(difluoromethoxy)phenyl]methyl]-4-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 4-(cyclopropylmethyl)-3-[[4-(difluoromethoxy)phenyl]methyl]-4-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 90423737) is 4-(cyclopropylmethyl)-3-[[4-(difluoromethoxy)phenyl]methyl]-4-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-(cyclopropylmethyl)-3-[[4-(difluoromethoxy)phenyl]methyl]-4-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 4-(cyclopropylmethyl)-3-[[4-(difluoromethoxy)phenyl]methyl]-4-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is O=C1OC2(CCNCC2)C(Cc2ccc(F)cc2)(CC2CC2)N1Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 4-(cyclopropylmethyl)-3-[[4-(difluoromethoxy)phenyl]methyl]-4-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is DOFPOPFHJNJMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O3/c27-21-7-3-19(4-8-21)16-25(15-18-1-2-18)26(11-13-30-14-12-26)34-24(32)31(25)17-20-5-9-22(10-6-20)33-23(28)29/h3-10,18,23,30H,1-2,11-17H2.
What are the key properties of 4-(cyclopropylmethyl)-3-[[4-(difluoromethoxy)phenyl]methyl]-4-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
4-(cyclopropylmethyl)-3-[[4-(difluoromethoxy)phenyl]methyl]-4-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 474.52 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-3-[[4-(difluoromethoxy)phenyl]methyl]-4-[(4-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 90423737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).