(7S)-1'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione

C32H43FN4O4 — CID 133066752

IUPAC(7S)-1'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
SMILESC[C@@H]1NC(=O)C2(CCCCc3ccccc3OCCNC1=O)CCN(Cc1ccc(N3CCOCC3)c(F)c1)CC2
InChIInChI=1S/C32H43FN4O4/c1-24-30(38)34-14-19-41-29-8-3-2-6-26(29)7-4-5-11-32(31(39)35-24)12-15-36(16-13-32)23-25-9-10-28(27(33)22-25)37-17-20-40-21-18-37/h2-3,6,8-10,22,24H,4-5,7,11-21,23H2,1H3,(H,34,38)(H,35,39)/t24-/m0/s1
InChIKeySMORTFLUOXZCPD-DEOSSOPVSA-N
MW566.72 g/mol
LogP3.67
Rot. Bonds3

About (7S)-1'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione

(7S)-1'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione (PubChem CID 133066752) has the molecular formula C32H43FN4O4 and a molecular weight of 566.72 g/mol. Its IUPAC name is (7S)-1'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione.

Molecular Properties

Compound Name(7S)-1'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
PubChem CID133066752
Molecular FormulaC32H43FN4O4
Molecular Weight566.72 g/mol
Exact Mass566.33
IUPAC Name(7S)-1'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
SMILESC[C@@H]1NC(=O)C2(CCCCc3ccccc3OCCNC1=O)CCN(Cc1ccc(N3CCOCC3)c(F)c1)CC2
InChIInChI=1S/C32H43FN4O4/c1-24-30(38)34-14-19-41-29-8-3-2-6-26(29)7-4-5-11-32(31(39)35-24)12-15-36(16-13-32)23-25-9-10-28(27(33)22-25)37-17-20-40-21-18-37/h2-3,6,8-10,22,24H,4-5,7,11-21,23H2,1H3,(H,34,38)(H,35,39)/t24-/m0/s1
InChIKeySMORTFLUOXZCPD-DEOSSOPVSA-N
XLogP3.67
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.72
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze (7S)-1'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione with MolForge

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Related Compounds

(7S)-7-methyl-1'-[(1-methylimidazol-4-yl)methyl]spiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
CID 110064780
(7S)-1'-[(1,3-dimethylpyrazol-4-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
CID 110064788
(7S)-1'-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
CID 110064781
(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
(7S)-1'-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione
CID 110064782
(9S)-3-[(4-chlorophenyl)methyl]-9-methyl-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 110065594
(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
(4S)-1'-[(3,5-difluorophenyl)methyl]-4-(2-methylpropyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110072175
(9S)-9-methyl-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
CID 110075144
(4S)-4-(2-methylpropyl)-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110072188
(4R)-4-methyl-1'-[(4-pyrimidin-2-yloxyphenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133067851
(4R)-1'-(4-chloro-3-morpholin-4-ylbenzoyl)-4-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133071454

Frequently Asked Questions

What is the IUPAC name of (7S)-1'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione?
The IUPAC name of (7S)-1'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione (CID 133066752) is (7S)-1'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione.
What is the SMILES notation for (7S)-1'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione?
The canonical SMILES for (7S)-1'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione is C[C@@H]1NC(=O)C2(CCCCc3ccccc3OCCNC1=O)CCN(Cc1ccc(N3CCOCC3)c(F)c1)CC2.
What is the InChIKey of (7S)-1'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione?
The InChIKey is SMORTFLUOXZCPD-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H43FN4O4/c1-24-30(38)34-14-19-41-29-8-3-2-6-26(29)7-4-5-11-32(31(39)35-24)12-15-36(16-13-32)23-25-9-10-28(27(33)22-25)37-17-20-40-21-18-37/h2-3,6,8-10,22,24H,4-5,7,11-21,23H2,1H3,(H,34,38)(H,35,39)/t24-/m0/s1.
What are the key properties of (7S)-1'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione?
(7S)-1'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione has a molecular weight of 566.72 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-1'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-7-methylspiro[2-oxa-5,8-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-10,4'-piperidine]-6,9-dione is sourced from PubChem (CID 133066752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).