(9S)-3-(4-chlorobenzoyl)-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione

C22H30ClN3O4 — CID 133071648

IUPAC(9S)-3-(4-chlorobenzoyl)-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
SMILESC[C@@H]1NC(=O)C2(CCCCOCCNC1=O)CCN(C(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C22H30ClN3O4/c1-16-19(27)24-11-15-30-14-3-2-8-22(21(29)25-16)9-12-26(13-10-22)20(28)17-4-6-18(23)7-5-17/h4-7,16H,2-3,8-15H2,1H3,(H,24,27)(H,25,29)/t16-/m0/s1
InChIKeyHLSKXOLJUSWKEU-INIZCTEOSA-N
MW435.95 g/mol
LogP2.38
Rot. Bonds1

About (9S)-3-(4-chlorobenzoyl)-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione

(9S)-3-(4-chlorobenzoyl)-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione (PubChem CID 133071648) has the molecular formula C22H30ClN3O4 and a molecular weight of 435.95 g/mol. Its IUPAC name is (9S)-3-(4-chlorobenzoyl)-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione.

Molecular Properties

Compound Name(9S)-3-(4-chlorobenzoyl)-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
PubChem CID133071648
Molecular FormulaC22H30ClN3O4
Molecular Weight435.95 g/mol
Exact Mass435.19
IUPAC Name(9S)-3-(4-chlorobenzoyl)-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
SMILESC[C@@H]1NC(=O)C2(CCCCOCCNC1=O)CCN(C(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C22H30ClN3O4/c1-16-19(27)24-11-15-30-14-3-2-8-22(21(29)25-16)9-12-26(13-10-22)20(28)17-4-6-18(23)7-5-17/h4-7,16H,2-3,8-15H2,1H3,(H,24,27)(H,25,29)/t16-/m0/s1
InChIKeyHLSKXOLJUSWKEU-INIZCTEOSA-N
XLogP2.38
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (9S)-3-(4-chlorobenzoyl)-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione with MolForge

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Related Compounds

(9S)-3-[(4-chlorophenyl)methyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 110065594
(9S)-3-(3-methoxybenzoyl)-9-methyl-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110065286
(9S)-3-(2-methoxyquinoline-4-carbonyl)-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 110063073
(9S)-3-[3-(3-fluorophenoxy)propanoyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 133071758
(9S)-9-methyl-3-[5-methyl-1-(4-methylphenyl)-1,2,4-triazole-3-carbonyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 133073879
(9S)-9-methyl-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 110075144
(9S,12S)-9,12-dimethyl-3-(2-methylbenzoyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 133066250
(9S,12S)-3-(2-methoxybenzoyl)-9,12-dimethyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 133067065
(9S)-9-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 110065187
(7S)-1'-(cyclobutanecarbonyl)-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
CID 110074958
(7S)-7-methyl-1'-propanoylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
CID 133067453
(9S)-9-methyl-3-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
CID 136727271

Frequently Asked Questions

What is the IUPAC name of (9S)-3-(4-chlorobenzoyl)-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?
The IUPAC name of (9S)-3-(4-chlorobenzoyl)-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione (CID 133071648) is (9S)-3-(4-chlorobenzoyl)-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione.
What is the SMILES notation for (9S)-3-(4-chlorobenzoyl)-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?
The canonical SMILES for (9S)-3-(4-chlorobenzoyl)-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione is C[C@@H]1NC(=O)C2(CCCCOCCNC1=O)CCN(C(=O)c1ccc(Cl)cc1)CC2.
What is the InChIKey of (9S)-3-(4-chlorobenzoyl)-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?
The InChIKey is HLSKXOLJUSWKEU-INIZCTEOSA-N. The full InChI is InChI=1S/C22H30ClN3O4/c1-16-19(27)24-11-15-30-14-3-2-8-22(21(29)25-16)9-12-26(13-10-22)20(28)17-4-6-18(23)7-5-17/h4-7,16H,2-3,8-15H2,1H3,(H,24,27)(H,25,29)/t16-/m0/s1.
What are the key properties of (9S)-3-(4-chlorobenzoyl)-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?
(9S)-3-(4-chlorobenzoyl)-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione has a molecular weight of 435.95 g/mol, XLogP of 2.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-3-(4-chlorobenzoyl)-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione is sourced from PubChem (CID 133071648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).