9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)

C24H31F6N3O7 — CID 118746883

IUPAC9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1COC2(CCN(CC3CCOCC3)CC2)CN1Cc1ccccn1
InChIInChI=1S/C20H29N3O3.2C2HF3O2/c24-19-15-26-20(16-23(19)14-18-3-1-2-8-21-18)6-9-22(10-7-20)13-17-4-11-25-12-5-17;2*3-2(4,5)1(6)7/h1-3,8,17H,4-7,9-16H2;2*(H,6,7)
InChIKeyTXKSFZLCSRMGFV-UHFFFAOYSA-N
MW587.51 g/mol
LogP2.97
Rot. Bonds4

About 9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)

9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746883) has the molecular formula C24H31F6N3O7 and a molecular weight of 587.51 g/mol. Its IUPAC name is 9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746883
Molecular FormulaC24H31F6N3O7
Molecular Weight587.51 g/mol
Exact Mass587.21
IUPAC Name9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1COC2(CCN(CC3CCOCC3)CC2)CN1Cc1ccccn1
InChIInChI=1S/C20H29N3O3.2C2HF3O2/c24-19-15-26-20(16-23(19)14-18-3-1-2-8-21-18)6-9-22(10-7-20)13-17-4-11-25-12-5-17;2*3-2(4,5)1(6)7/h1-3,8,17H,4-7,9-16H2;2*(H,6,7)
InChIKeyTXKSFZLCSRMGFV-UHFFFAOYSA-N
XLogP2.97
TPSA129.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.51
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) (CID 118746883) is 9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1COC2(CCN(CC3CCOCC3)CC2)CN1Cc1ccccn1.
What is the InChIKey of 9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is TXKSFZLCSRMGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3.2C2HF3O2/c24-19-15-26-20(16-23(19)14-18-3-1-2-8-21-18)6-9-22(10-7-20)13-17-4-11-25-12-5-17;2*3-2(4,5)1(6)7/h1-3,8,17H,4-7,9-16H2;2*(H,6,7).
What are the key properties of 9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)?
9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 587.51 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).