(3R)-4-(4-fluorobenzoyl)-8-(3-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

C29H29FN4O4 — CID 93136857

IUPAC(3R)-4-(4-fluorobenzoyl)-8-(3-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCc1cccc(C(=O)N2CCC3(CC2)OC[C@H](C(=O)NCc2ccncc2)N3C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C29H29FN4O4/c1-20-3-2-4-23(17-20)27(36)33-15-11-29(12-16-33)34(28(37)22-5-7-24(30)8-6-22)25(19-38-29)26(35)32-18-21-9-13-31-14-10-21/h2-10,13-14,17,25H,11-12,15-16,18-19H2,1H3,(H,32,35)/t25-/m1/s1
InChIKeyCSANYDFZQXCKGE-RUZDIDTESA-N
MW516.57 g/mol
LogP3.32
Rot. Bonds5

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

(3R)-4-(4-fluorobenzoyl)-8-(3-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 93136857) has the molecular formula C29H29FN4O4 and a molecular weight of 516.57 g/mol. Its IUPAC name is (3R)-4-(4-fluorobenzoyl)-8-(3-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name(3R)-4-(4-fluorobenzoyl)-8-(3-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
PubChem CID93136857
Molecular FormulaC29H29FN4O4
Molecular Weight516.57 g/mol
Exact Mass516.22
IUPAC Name(3R)-4-(4-fluorobenzoyl)-8-(3-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCc1cccc(C(=O)N2CCC3(CC2)OC[C@H](C(=O)NCc2ccncc2)N3C(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C29H29FN4O4/c1-20-3-2-4-23(17-20)27(36)33-15-11-29(12-16-33)34(28(37)22-5-7-24(30)8-6-22)25(19-38-29)26(35)32-18-21-9-13-31-14-10-21/h2-10,13-14,17,25H,11-12,15-16,18-19H2,1H3,(H,32,35)/t25-/m1/s1
InChIKeyCSANYDFZQXCKGE-RUZDIDTESA-N
XLogP3.32
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-fluorobenzoyl)-8-(4-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42821255
(3R)-8-(furan-2-carbonyl)-4-(3-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93144534
8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42821257
(3R)-8-(3-fluorobenzoyl)-4-(3-methylbenzoyl)-N-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137510
4-benzoyl-8-(2-fluorobenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42820917
(3S)-4,8-bis(3-methylbenzoyl)-N-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93137595
8-(4-fluorobenzoyl)-4-(3-methylbenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 71956144
(3R)-N-benzyl-8-(4-ethylbenzoyl)-4-(4-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93136893
(3S)-N-benzyl-8-(4-chlorobenzoyl)-4-(3-fluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 98421037
8-(4-ethylbenzoyl)-4-(3-methylbenzoyl)-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 71956660
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-8-(4-ethylbenzoyl)-4-(3-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 98421005
8-(4-chlorobenzoyl)-4-(2-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42821032

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-fluorobenzoyl)-8-(3-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The IUPAC name of (3R)-4-(4-fluorobenzoyl)-8-(3-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 93136857) is (3R)-4-(4-fluorobenzoyl)-8-(3-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for (3R)-4-(4-fluorobenzoyl)-8-(3-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for (3R)-4-(4-fluorobenzoyl)-8-(3-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is Cc1cccc(C(=O)N2CCC3(CC2)OC[C@H](C(=O)NCc2ccncc2)N3C(=O)c2ccc(F)cc2)c1.
What is the InChIKey of (3R)-4-(4-fluorobenzoyl)-8-(3-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The InChIKey is CSANYDFZQXCKGE-RUZDIDTESA-N. The full InChI is InChI=1S/C29H29FN4O4/c1-20-3-2-4-23(17-20)27(36)33-15-11-29(12-16-33)34(28(37)22-5-7-24(30)8-6-22)25(19-38-29)26(35)32-18-21-9-13-31-14-10-21/h2-10,13-14,17,25H,11-12,15-16,18-19H2,1H3,(H,32,35)/t25-/m1/s1.
What are the key properties of (3R)-4-(4-fluorobenzoyl)-8-(3-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
(3R)-4-(4-fluorobenzoyl)-8-(3-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 516.57 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(4-fluorobenzoyl)-8-(3-methylbenzoyl)-N-(pyridin-4-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 93136857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).