[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-4-ylmethanone

C25H30FN3O2 — CID 91919168

IUPAC[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2
InChIInChI=1S/C25H30FN3O2/c26-21-3-1-19(2-4-21)18-29(22-5-6-22)23-9-16-31-25(17-23)10-14-28(15-11-25)24(30)20-7-12-27-13-8-20/h1-4,7-8,12-13,22-23H,5-6,9-11,14-18H2
InChIKeyVBUKYXBFMNEGQP-UHFFFAOYSA-N
MW423.53 g/mol
LogP4.04
Rot. Bonds5

About [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-4-ylmethanone

[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-4-ylmethanone (PubChem CID 91919168) has the molecular formula C25H30FN3O2 and a molecular weight of 423.53 g/mol. Its IUPAC name is [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-4-ylmethanone
PubChem CID91919168
Molecular FormulaC25H30FN3O2
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Name[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2
InChIInChI=1S/C25H30FN3O2/c26-21-3-1-19(2-4-21)18-29(22-5-6-22)23-9-16-31-25(17-23)10-14-28(15-11-25)24(30)20-7-12-27-13-8-20/h1-4,7-8,12-13,22-23H,5-6,9-11,14-18H2
InChIKeyVBUKYXBFMNEGQP-UHFFFAOYSA-N
XLogP4.04
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-4-ylmethanone (CID 91919168) is [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2.
What is the InChIKey of [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-4-ylmethanone?
The InChIKey is VBUKYXBFMNEGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O2/c26-21-3-1-19(2-4-21)18-29(22-5-6-22)23-9-16-31-25(17-23)10-14-28(15-11-25)24(30)20-7-12-27-13-8-20/h1-4,7-8,12-13,22-23H,5-6,9-11,14-18H2.
What are the key properties of [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-4-ylmethanone?
[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-4-ylmethanone has a molecular weight of 423.53 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 91919168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).