(2R,15R)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-17-methoxy-4,15-dimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione

C29H29FN4O5 — CID 90742538

IUPAC(2R,15R)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-17-methoxy-4,15-dimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione
SMILESCOc1cc2ccc1[C@@H](C)COC(=O)Nc1cccc(c1)CN(C)C(=O)[C@@H]2Nc1cc2c(O)[nH]cc2cc1F
InChIInChI=1S/C29H29FN4O5/c1-16-15-39-29(37)32-20-6-4-5-17(9-20)14-34(2)28(36)26(18-7-8-21(16)25(11-18)38-3)33-24-12-22-19(10-23(24)30)13-31-27(22)35/h4-13,16,26,31,33,35H,14-15H2,1-3H3,(H,32,37)/t16-,26+/m0/s1
InChIKeyAWSZBIAMQKYTTL-YHAMSUFESA-N
MW532.57 g/mol
LogP5.50
Rot. Bonds3

About (2R,15R)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-17-methoxy-4,15-dimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione

(2R,15R)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-17-methoxy-4,15-dimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione (PubChem CID 90742538) has the molecular formula C29H29FN4O5 and a molecular weight of 532.57 g/mol. Its IUPAC name is (2R,15R)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-17-methoxy-4,15-dimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione.

Molecular Properties

Compound Name(2R,15R)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-17-methoxy-4,15-dimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione
PubChem CID90742538
Molecular FormulaC29H29FN4O5
Molecular Weight532.57 g/mol
Exact Mass532.21
IUPAC Name(2R,15R)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-17-methoxy-4,15-dimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione
SMILESCOc1cc2ccc1[C@@H](C)COC(=O)Nc1cccc(c1)CN(C)C(=O)[C@@H]2Nc1cc2c(O)[nH]cc2cc1F
InChIInChI=1S/C29H29FN4O5/c1-16-15-39-29(37)32-20-6-4-5-17(9-20)14-34(2)28(36)26(18-7-8-21(16)25(11-18)38-3)33-24-12-22-19(10-23(24)30)13-31-27(22)35/h4-13,16,26,31,33,35H,14-15H2,1-3H3,(H,32,37)/t16-,26+/m0/s1
InChIKeyAWSZBIAMQKYTTL-YHAMSUFESA-N
XLogP5.50
TPSA115.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.57
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,15R)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-17-methoxy-4,15-dimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,15R)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-17-methoxy-4,15-dimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione?
The IUPAC name of (2R,15R)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-17-methoxy-4,15-dimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione (CID 90742538) is (2R,15R)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-17-methoxy-4,15-dimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione.
What is the SMILES notation for (2R,15R)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-17-methoxy-4,15-dimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione?
The canonical SMILES for (2R,15R)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-17-methoxy-4,15-dimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione is COc1cc2ccc1[C@@H](C)COC(=O)Nc1cccc(c1)CN(C)C(=O)[C@@H]2Nc1cc2c(O)[nH]cc2cc1F.
What is the InChIKey of (2R,15R)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-17-methoxy-4,15-dimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione?
The InChIKey is AWSZBIAMQKYTTL-YHAMSUFESA-N. The full InChI is InChI=1S/C29H29FN4O5/c1-16-15-39-29(37)32-20-6-4-5-17(9-20)14-34(2)28(36)26(18-7-8-21(16)25(11-18)38-3)33-24-12-22-19(10-23(24)30)13-31-27(22)35/h4-13,16,26,31,33,35H,14-15H2,1-3H3,(H,32,37)/t16-,26+/m0/s1.
What are the key properties of (2R,15R)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-17-methoxy-4,15-dimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione?
(2R,15R)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-17-methoxy-4,15-dimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione has a molecular weight of 532.57 g/mol, XLogP of 5.50, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,15R)-2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-17-methoxy-4,15-dimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione is sourced from PubChem (CID 90742538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).