(3R)-2-[(11S)-5-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzazepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C27H24F2N4O4 — CID 155104590

IUPAC(3R)-2-[(11S)-5-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzazepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3N(C3CC3)Cc3c2ccc(F)c3F)[C@@H]2COCCN12
InChIInChI=1S/C27H24F2N4O4/c28-19-8-7-16-18(23(19)29)13-31(15-5-6-15)20-4-2-1-3-17(20)24(16)33-22-14-37-12-11-30(22)27(36)25-26(35)21(34)9-10-32(25)33/h1-4,7-10,15,22,24,35H,5-6,11-14H2/t22-,24+/m1/s1
InChIKeyQDMLUDMBISANQA-VWNXMTODSA-N
MW506.51 g/mol
LogP2.85
Rot. Bonds2

About (3R)-2-[(11S)-5-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzazepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3R)-2-[(11S)-5-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzazepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 155104590) has the molecular formula C27H24F2N4O4 and a molecular weight of 506.51 g/mol. Its IUPAC name is (3R)-2-[(11S)-5-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzazepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3R)-2-[(11S)-5-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzazepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID155104590
Molecular FormulaC27H24F2N4O4
Molecular Weight506.51 g/mol
Exact Mass506.18
IUPAC Name(3R)-2-[(11S)-5-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzazepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3N(C3CC3)Cc3c2ccc(F)c3F)[C@@H]2COCCN12
InChIInChI=1S/C27H24F2N4O4/c28-19-8-7-16-18(23(19)29)13-31(15-5-6-15)20-4-2-1-3-17(20)24(16)33-22-14-37-12-11-30(22)27(36)25-26(35)21(34)9-10-32(25)33/h1-4,7-10,15,22,24,35H,5-6,11-14H2/t22-,24+/m1/s1
InChIKeyQDMLUDMBISANQA-VWNXMTODSA-N
XLogP2.85
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-2-[(11S)-5-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzazepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione with MolForge

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Related Compounds

2-(5-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzazepin-11-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 155104591
2-(5-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzazepin-11-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(11S)-5-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzazepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(13S)-4,8,9-trifluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;11-hydroxy-2-(4,8,9-trifluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 158411250
2-(16,17-difluoro-1-azapentacyclo[9.8.1.02,6.07,20.013,18]icosa-7(20),8,10,13(18),14,16-hexaen-12-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 156548539
[(3R)-2-[(11S)-5-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzazepin-11-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
CID 138482195
11-hydroxy-2-(6,7,12,12-tetrafluoro-10-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3(8),4,6,13,15-hexaen-2-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 156548523
2-(4,5-difluoro-15-thia-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-9-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 156547938
(3R)-2-[(11S)-7,8-difluoro-6,11-dihydroindolo[1,2-b]isoquinolin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 155015951
(3R)-2-[(2R)-6,7-difluoro-11-oxospiro[10-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3(8),4,6,13,15-hexaene-12,1'-cyclopropane]-2-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 156547925
2-(6,7-difluoro-11-thiatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,10(17),12,14-heptaen-2-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 156548502
2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 148559651
(3R)-2-[(11S)-3-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 138482125
(3R)-2-[(13R)-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 154628187

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(11S)-5-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzazepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3R)-2-[(11S)-5-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzazepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 155104590) is (3R)-2-[(11S)-5-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzazepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (3R)-2-[(11S)-5-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzazepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3R)-2-[(11S)-5-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzazepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3N(C3CC3)Cc3c2ccc(F)c3F)[C@@H]2COCCN12.
What is the InChIKey of (3R)-2-[(11S)-5-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzazepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is QDMLUDMBISANQA-VWNXMTODSA-N. The full InChI is InChI=1S/C27H24F2N4O4/c28-19-8-7-16-18(23(19)29)13-31(15-5-6-15)20-4-2-1-3-17(20)24(16)33-22-14-37-12-11-30(22)27(36)25-26(35)21(34)9-10-32(25)33/h1-4,7-10,15,22,24,35H,5-6,11-14H2/t22-,24+/m1/s1.
What are the key properties of (3R)-2-[(11S)-5-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzazepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3R)-2-[(11S)-5-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzazepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 506.51 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(11S)-5-cyclopropyl-7,8-difluoro-6,11-dihydrobenzo[c][1]benzazepin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 155104590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).