(4R)-1'-[(2R)-2-amino-3-(3-fluorophenyl)propanoyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione

C29H37FN4O4 — CID 110064732

IUPAC(4R)-1'-[(2R)-2-amino-3-(3-fluorophenyl)propanoyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
SMILESC[C@@H]1COc2ccccc2C(=O)NCCCCC2(CCN(C(=O)[C@H](N)Cc3cccc(F)c3)CC2)C(=O)N1
InChIInChI=1S/C29H37FN4O4/c1-20-19-38-25-10-3-2-9-23(25)26(35)32-14-5-4-11-29(28(37)33-20)12-15-34(16-13-29)27(36)24(31)18-21-7-6-8-22(30)17-21/h2-3,6-10,17,20,24H,4-5,11-16,18-19,31H2,1H3,(H,32,35)(H,33,37)/t20-,24-/m1/s1
InChIKeyCHSIMTXJGABIBR-HYBUGGRVSA-N
MW524.64 g/mol
LogP2.80
Rot. Bonds3

About (4R)-1'-[(2R)-2-amino-3-(3-fluorophenyl)propanoyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione

(4R)-1'-[(2R)-2-amino-3-(3-fluorophenyl)propanoyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione (PubChem CID 110064732) has the molecular formula C29H37FN4O4 and a molecular weight of 524.64 g/mol. Its IUPAC name is (4R)-1'-[(2R)-2-amino-3-(3-fluorophenyl)propanoyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione.

Molecular Properties

Compound Name(4R)-1'-[(2R)-2-amino-3-(3-fluorophenyl)propanoyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
PubChem CID110064732
Molecular FormulaC29H37FN4O4
Molecular Weight524.64 g/mol
Exact Mass524.28
IUPAC Name(4R)-1'-[(2R)-2-amino-3-(3-fluorophenyl)propanoyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
SMILESC[C@@H]1COc2ccccc2C(=O)NCCCCC2(CCN(C(=O)[C@H](N)Cc3cccc(F)c3)CC2)C(=O)N1
InChIInChI=1S/C29H37FN4O4/c1-20-19-38-25-10-3-2-9-23(25)26(35)32-14-5-4-11-29(28(37)33-20)12-15-34(16-13-29)27(36)24(31)18-21-7-6-8-22(30)17-21/h2-3,6-10,17,20,24H,4-5,11-16,18-19,31H2,1H3,(H,32,35)(H,33,37)/t20-,24-/m1/s1
InChIKeyCHSIMTXJGABIBR-HYBUGGRVSA-N
XLogP2.80
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4R)-1'-[(2R)-2-amino-3-(3-fluorophenyl)propanoyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione with MolForge

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Related Compounds

(4S)-1'-(2-ethylbutyl)-4-methylspiro[2-oxa-5,13-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,4'-piperidine]-6,14-dione
CID 110073796
1'-[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-18-methylspiro[2-oxa-6,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-8,4'-piperidine]-7,14-dione
CID 155989980
(4R)-4-methyl-1'-(4-methyl-3-oxoquinoxaline-2-carbonyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 133066821
(4R)-1'-(2-methoxy-5-piperidin-1-ylbenzoyl)-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 110062793
(4R)-4-methyl-1'-(1-propylbenzimidazole-5-carbonyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 133070601
1'-[(2S)-2-amino-4-phenylbutanoyl]-18-methylspiro[2-oxa-6,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-8,4'-piperidine]-7,14-dione
CID 155989976
(4R)-4-methyl-1'-[[4-(2-methylimidazol-1-yl)phenyl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 133066852
(4R)-1'-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 133067984
(4R)-4-methyl-1'-(3-phenylpropanoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110067854
1'-(2-aminoacetyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 110074342
(4S)-1'-[(1-methylindol-2-yl)methyl]-4-propan-2-ylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 110075171
(4R)-4-methyl-1'-(3-methylbenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110067868

Frequently Asked Questions

What is the IUPAC name of (4R)-1'-[(2R)-2-amino-3-(3-fluorophenyl)propanoyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?
The IUPAC name of (4R)-1'-[(2R)-2-amino-3-(3-fluorophenyl)propanoyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione (CID 110064732) is (4R)-1'-[(2R)-2-amino-3-(3-fluorophenyl)propanoyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione.
What is the SMILES notation for (4R)-1'-[(2R)-2-amino-3-(3-fluorophenyl)propanoyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?
The canonical SMILES for (4R)-1'-[(2R)-2-amino-3-(3-fluorophenyl)propanoyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione is C[C@@H]1COc2ccccc2C(=O)NCCCCC2(CCN(C(=O)[C@H](N)Cc3cccc(F)c3)CC2)C(=O)N1.
What is the InChIKey of (4R)-1'-[(2R)-2-amino-3-(3-fluorophenyl)propanoyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?
The InChIKey is CHSIMTXJGABIBR-HYBUGGRVSA-N. The full InChI is InChI=1S/C29H37FN4O4/c1-20-19-38-25-10-3-2-9-23(25)26(35)32-14-5-4-11-29(28(37)33-20)12-15-34(16-13-29)27(36)24(31)18-21-7-6-8-22(30)17-21/h2-3,6-10,17,20,24H,4-5,11-16,18-19,31H2,1H3,(H,32,35)(H,33,37)/t20-,24-/m1/s1.
What are the key properties of (4R)-1'-[(2R)-2-amino-3-(3-fluorophenyl)propanoyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?
(4R)-1'-[(2R)-2-amino-3-(3-fluorophenyl)propanoyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione has a molecular weight of 524.64 g/mol, XLogP of 2.80, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1'-[(2R)-2-amino-3-(3-fluorophenyl)propanoyl]-4-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione is sourced from PubChem (CID 110064732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).