(8R)-7-(4-chlorobenzoyl)-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

C25H25ClN4O4 — CID 16681905

IUPAC(8R)-7-(4-chlorobenzoyl)-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
SMILESC/C=C(/C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccc(Cl)cc2)C3)c1
InChIInChI=1S/C25H25ClN4O4/c1-3-15(2)23(32)28-19-6-4-5-17(11-19)20-12-25(34-29-20)13-21(22(27)31)30(14-25)24(33)16-7-9-18(26)10-8-16/h3-11,21H,12-14H2,1-2H3,(H2,27,31)(H,28,32)/b15-3-/t21-,25?/m1/s1
InChIKeyJWZNBJZLUUNWGJ-UUHLDRHESA-N
MW480.95 g/mol
LogP3.51
Rot. Bonds5

About (8R)-7-(4-chlorobenzoyl)-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

(8R)-7-(4-chlorobenzoyl)-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (PubChem CID 16681905) has the molecular formula C25H25ClN4O4 and a molecular weight of 480.95 g/mol. Its IUPAC name is (8R)-7-(4-chlorobenzoyl)-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

Molecular Properties

Compound Name(8R)-7-(4-chlorobenzoyl)-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
PubChem CID16681905
Molecular FormulaC25H25ClN4O4
Molecular Weight480.95 g/mol
Exact Mass480.16
IUPAC Name(8R)-7-(4-chlorobenzoyl)-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
SMILESC/C=C(/C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccc(Cl)cc2)C3)c1
InChIInChI=1S/C25H25ClN4O4/c1-3-15(2)23(32)28-19-6-4-5-17(11-19)20-12-25(34-29-20)13-21(22(27)31)30(14-25)24(33)16-7-9-18(26)10-8-16/h3-11,21H,12-14H2,1-2H3,(H2,27,31)(H,28,32)/b15-3-/t21-,25?/m1/s1
InChIKeyJWZNBJZLUUNWGJ-UUHLDRHESA-N
XLogP3.51
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (8R)-7-(4-chlorobenzoyl)-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide with MolForge

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Related Compounds

(8S)-7-[(2E,4Z)-hexa-2,4-dienoyl]-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 16681881
(8S)-7-[(E)-2-methylbut-2-enoyl]-3-[3-(2-methylprop-2-enoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 16681884
(8S)-3-[3-[[(E)-but-2-enoyl]amino]phenyl]-7-[(E)-2-methylbut-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 16681934
7-[2-(4-chlorophenoxy)acetyl]-3-[3-(hexa-2,4-dienoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 73319560
(8R)-7-(2-benzoylbenzoyl)-3-[3-[[(E)-but-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 16745483
(8R)-3-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-7-(2,2-diphenylacetyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 16681959
(8R)-3-[3-[[(Z)-but-2-enoyl]amino]phenyl]-7-[(E)-pent-2-enoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 16681834
7-[2-(4-chlorophenoxy)acetyl]-3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 73307447
(8R)-7-(2-cyanoacetyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 16745479
7-hexanoyl-3-[3-(propanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 73307419
(8S)-7-(3,3-diphenylpropanoyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 16681941
(8R)-7-[2-(4-nitrophenyl)acetyl]-3-[3-(propanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 16682060

Frequently Asked Questions

What is the IUPAC name of (8R)-7-(4-chlorobenzoyl)-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The IUPAC name of (8R)-7-(4-chlorobenzoyl)-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (CID 16681905) is (8R)-7-(4-chlorobenzoyl)-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.
What is the SMILES notation for (8R)-7-(4-chlorobenzoyl)-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The canonical SMILES for (8R)-7-(4-chlorobenzoyl)-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is C/C=C(/C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccc(Cl)cc2)C3)c1.
What is the InChIKey of (8R)-7-(4-chlorobenzoyl)-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
The InChIKey is JWZNBJZLUUNWGJ-UUHLDRHESA-N. The full InChI is InChI=1S/C25H25ClN4O4/c1-3-15(2)23(32)28-19-6-4-5-17(11-19)20-12-25(34-29-20)13-21(22(27)31)30(14-25)24(33)16-7-9-18(26)10-8-16/h3-11,21H,12-14H2,1-2H3,(H2,27,31)(H,28,32)/b15-3-/t21-,25?/m1/s1.
What are the key properties of (8R)-7-(4-chlorobenzoyl)-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?
(8R)-7-(4-chlorobenzoyl)-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide has a molecular weight of 480.95 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-7-(4-chlorobenzoyl)-3-[3-[[(Z)-2-methylbut-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is sourced from PubChem (CID 16681905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).