(12S)-3-(4-fluorobenzoyl)-10-methyl-12-(propan-2-ylamino)-3,7,10,16-tetrazaspiro[5.12]octadecane-8,11,17-trione

C25H36FN5O4 — CID 154813824

IUPAC(12S)-3-(4-fluorobenzoyl)-10-methyl-12-(propan-2-ylamino)-3,7,10,16-tetrazaspiro[5.12]octadecane-8,11,17-trione
SMILESCC(C)N[C@H]1CCCNC(=O)CC2(CCN(C(=O)c3ccc(F)cc3)CC2)NC(=O)CN(C)C1=O
InChIInChI=1S/C25H36FN5O4/c1-17(2)28-20-5-4-12-27-21(32)15-25(29-22(33)16-30(3)24(20)35)10-13-31(14-11-25)23(34)18-6-8-19(26)9-7-18/h6-9,17,20,28H,4-5,10-16H2,1-3H3,(H,27,32)(H,29,33)/t20-/m0/s1
InChIKeyWCRZTUBRFOLDRW-FQEVSTJZSA-N
MW489.59 g/mol
LogP1.04
Rot. Bonds3

About (12S)-3-(4-fluorobenzoyl)-10-methyl-12-(propan-2-ylamino)-3,7,10,16-tetrazaspiro[5.12]octadecane-8,11,17-trione

(12S)-3-(4-fluorobenzoyl)-10-methyl-12-(propan-2-ylamino)-3,7,10,16-tetrazaspiro[5.12]octadecane-8,11,17-trione (PubChem CID 154813824) has the molecular formula C25H36FN5O4 and a molecular weight of 489.59 g/mol. Its IUPAC name is (12S)-3-(4-fluorobenzoyl)-10-methyl-12-(propan-2-ylamino)-3,7,10,16-tetrazaspiro[5.12]octadecane-8,11,17-trione.

Molecular Properties

Compound Name(12S)-3-(4-fluorobenzoyl)-10-methyl-12-(propan-2-ylamino)-3,7,10,16-tetrazaspiro[5.12]octadecane-8,11,17-trione
PubChem CID154813824
Molecular FormulaC25H36FN5O4
Molecular Weight489.59 g/mol
Exact Mass489.28
IUPAC Name(12S)-3-(4-fluorobenzoyl)-10-methyl-12-(propan-2-ylamino)-3,7,10,16-tetrazaspiro[5.12]octadecane-8,11,17-trione
SMILESCC(C)N[C@H]1CCCNC(=O)CC2(CCN(C(=O)c3ccc(F)cc3)CC2)NC(=O)CN(C)C1=O
InChIInChI=1S/C25H36FN5O4/c1-17(2)28-20-5-4-12-27-21(32)15-25(29-22(33)16-30(3)24(20)35)10-13-31(14-11-25)23(34)18-6-8-19(26)9-7-18/h6-9,17,20,28H,4-5,10-16H2,1-3H3,(H,27,32)(H,29,33)/t20-/m0/s1
InChIKeyWCRZTUBRFOLDRW-FQEVSTJZSA-N
XLogP1.04
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,14R)-1'-(4-fluorobenzoyl)-4-methyl-16-propan-2-ylspiro[4,7,11,16-tetrazabicyclo[12.4.0]octadecane-8,4'-piperidine]-3,6,10-trione
CID 154813571
(6S,16S)-1'-benzoyl-16-(propan-2-ylamino)spiro[2,8,12,18-tetrazatricyclo[16.2.2.02,6]docosane-9,4'-piperidine]-7,11,17-trione
CID 146116842
(1S,14R)-1'-benzoyl-4-methylspiro[4,7,11,16-tetrazabicyclo[12.4.0]octadecane-8,4'-piperidine]-3,6,10-trione
CID 154813566
(1S,14R)-1'-(4-fluorobenzoyl)-16-[(3-methoxyphenyl)methyl]-4-methylspiro[4,7,11,16-tetrazabicyclo[12.4.0]octadecane-8,4'-piperidine]-3,6,10-trione
CID 154813568
(16S,18R)-18-amino-1'-(4-fluorobenzoyl)spiro[8,11-dioxa-1,5,14-triazabicyclo[14.4.0]icosane-4,4'-piperidine]-2,6,15-trione
CID 146116654
N-(4-methylphenyl)-4-(2-oxo-1,7-diazaspiro[3.5]nonane-7-carbonyl)benzenesulfonamide
CID 51127963
(5S)-5-(cyclopentylamino)-1'-(3,3-dimethylbutanoyl)spiro[3,9,13-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-12,4'-piperidine]-4,10,14-trione
CID 154813804
(2R)-4-cyclopropyl-8-(4-fluorobenzoyl)-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 97478695
(1S,6S,8S,17R)-1'-benzoyl-6-fluoro-19-propan-2-ylspiro[4,10,14,19-tetrazatricyclo[15.4.0.04,8]henicosane-11,4'-piperidine]-3,9,13-trione
CID 154813544
(1S,6S,8S,17R)-19-benzyl-6-fluoro-1'-(4-fluorobenzoyl)spiro[4,10,14,19-tetrazatricyclo[15.4.0.04,8]henicosane-11,4'-piperidine]-3,9,13-trione
CID 154813541
[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 119281941
(4,4-difluoropiperidin-1-yl)-(4-piperidin-3-ylphenyl)methanone;hydrochloride
CID 172654394

Frequently Asked Questions

What is the IUPAC name of (12S)-3-(4-fluorobenzoyl)-10-methyl-12-(propan-2-ylamino)-3,7,10,16-tetrazaspiro[5.12]octadecane-8,11,17-trione?
The IUPAC name of (12S)-3-(4-fluorobenzoyl)-10-methyl-12-(propan-2-ylamino)-3,7,10,16-tetrazaspiro[5.12]octadecane-8,11,17-trione (CID 154813824) is (12S)-3-(4-fluorobenzoyl)-10-methyl-12-(propan-2-ylamino)-3,7,10,16-tetrazaspiro[5.12]octadecane-8,11,17-trione.
What is the SMILES notation for (12S)-3-(4-fluorobenzoyl)-10-methyl-12-(propan-2-ylamino)-3,7,10,16-tetrazaspiro[5.12]octadecane-8,11,17-trione?
The canonical SMILES for (12S)-3-(4-fluorobenzoyl)-10-methyl-12-(propan-2-ylamino)-3,7,10,16-tetrazaspiro[5.12]octadecane-8,11,17-trione is CC(C)N[C@H]1CCCNC(=O)CC2(CCN(C(=O)c3ccc(F)cc3)CC2)NC(=O)CN(C)C1=O.
What is the InChIKey of (12S)-3-(4-fluorobenzoyl)-10-methyl-12-(propan-2-ylamino)-3,7,10,16-tetrazaspiro[5.12]octadecane-8,11,17-trione?
The InChIKey is WCRZTUBRFOLDRW-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H36FN5O4/c1-17(2)28-20-5-4-12-27-21(32)15-25(29-22(33)16-30(3)24(20)35)10-13-31(14-11-25)23(34)18-6-8-19(26)9-7-18/h6-9,17,20,28H,4-5,10-16H2,1-3H3,(H,27,32)(H,29,33)/t20-/m0/s1.
What are the key properties of (12S)-3-(4-fluorobenzoyl)-10-methyl-12-(propan-2-ylamino)-3,7,10,16-tetrazaspiro[5.12]octadecane-8,11,17-trione?
(12S)-3-(4-fluorobenzoyl)-10-methyl-12-(propan-2-ylamino)-3,7,10,16-tetrazaspiro[5.12]octadecane-8,11,17-trione has a molecular weight of 489.59 g/mol, XLogP of 1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-3-(4-fluorobenzoyl)-10-methyl-12-(propan-2-ylamino)-3,7,10,16-tetrazaspiro[5.12]octadecane-8,11,17-trione is sourced from PubChem (CID 154813824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).