(3S)-8-(cyclopropanecarbonyl)-4-(4-fluorobenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

C25H27FN4O4 — CID 93136792

IUPAC(3S)-8-(cyclopropanecarbonyl)-4-(4-fluorobenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESO=C(NCc1ccccn1)[C@@H]1COC2(CCN(C(=O)C3CC3)CC2)N1C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H27FN4O4/c26-19-8-6-18(7-9-19)24(33)30-21(22(31)28-15-20-3-1-2-12-27-20)16-34-25(30)10-13-29(14-11-25)23(32)17-4-5-17/h1-3,6-9,12,17,21H,4-5,10-11,13-16H2,(H,28,31)/t21-/m0/s1
InChIKeyNSJKPJQRXQOONK-NRFANRHFSA-N
MW466.51 g/mol
LogP2.11
Rot. Bonds5

About (3S)-8-(cyclopropanecarbonyl)-4-(4-fluorobenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

(3S)-8-(cyclopropanecarbonyl)-4-(4-fluorobenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 93136792) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is (3S)-8-(cyclopropanecarbonyl)-4-(4-fluorobenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name(3S)-8-(cyclopropanecarbonyl)-4-(4-fluorobenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
PubChem CID93136792
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC Name(3S)-8-(cyclopropanecarbonyl)-4-(4-fluorobenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESO=C(NCc1ccccn1)[C@@H]1COC2(CCN(C(=O)C3CC3)CC2)N1C(=O)c1ccc(F)cc1
InChIInChI=1S/C25H27FN4O4/c26-19-8-6-18(7-9-19)24(33)30-21(22(31)28-15-20-3-1-2-12-27-20)16-34-25(30)10-13-29(14-11-25)23(32)17-4-5-17/h1-3,6-9,12,17,21H,4-5,10-11,13-16H2,(H,28,31)/t21-/m0/s1
InChIKeyNSJKPJQRXQOONK-NRFANRHFSA-N
XLogP2.11
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-(cyclobutanecarbonyl)-4-(4-methoxybenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 83285217
(3S)-8-(4-fluorobenzoyl)-4-(2-methylbenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137687
N-benzyl-8-(cyclobutanecarbonyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42820775
8-(cyclopropanecarbonyl)-4-(4-fluorobenzoyl)-N-(furan-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42820796
4-benzoyl-8-(4-ethylbenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42820960
(3R)-4-(4-methylbenzoyl)-N-(pyridin-2-ylmethyl)-8-(thiophene-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137954
(3S)-4,8-bis(3-methylbenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137595
(3R)-N-benzyl-8-(4-ethylbenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93136893
4-(3-fluorobenzoyl)-8-(4-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42821255
8-(3,3-dimethylbutanoyl)-4-(2-methylbenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 83279484
4-(2-methoxybenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 42820110
(3R)-4-(4-fluorobenzoyl)-8-(3-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93136857

Frequently Asked Questions

What is the IUPAC name of (3S)-8-(cyclopropanecarbonyl)-4-(4-fluorobenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The IUPAC name of (3S)-8-(cyclopropanecarbonyl)-4-(4-fluorobenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 93136792) is (3S)-8-(cyclopropanecarbonyl)-4-(4-fluorobenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for (3S)-8-(cyclopropanecarbonyl)-4-(4-fluorobenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for (3S)-8-(cyclopropanecarbonyl)-4-(4-fluorobenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is O=C(NCc1ccccn1)[C@@H]1COC2(CCN(C(=O)C3CC3)CC2)N1C(=O)c1ccc(F)cc1.
What is the InChIKey of (3S)-8-(cyclopropanecarbonyl)-4-(4-fluorobenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The InChIKey is NSJKPJQRXQOONK-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27FN4O4/c26-19-8-6-18(7-9-19)24(33)30-21(22(31)28-15-20-3-1-2-12-27-20)16-34-25(30)10-13-29(14-11-25)23(32)17-4-5-17/h1-3,6-9,12,17,21H,4-5,10-11,13-16H2,(H,28,31)/t21-/m0/s1.
What are the key properties of (3S)-8-(cyclopropanecarbonyl)-4-(4-fluorobenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
(3S)-8-(cyclopropanecarbonyl)-4-(4-fluorobenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 466.51 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-(cyclopropanecarbonyl)-4-(4-fluorobenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 93136792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).