(2R,15R)-2-[(1-amino-7-fluoroisoquinolin-6-yl)amino]-7-cyclopropylsulfonyl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione

C33H34FN5O5S — CID 118098664

IUPAC(2R,15R)-2-[(1-amino-7-fluoroisoquinolin-6-yl)amino]-7-cyclopropylsulfonyl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione
SMILESCc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1cc2ccnc(N)c2cc1F
InChIInChI=1S/C33H34FN5O5S/c1-18-12-21-4-8-25(18)19(2)17-44-33(41)37-23-5-9-29(45(42,43)24-6-7-24)22(13-23)16-39(3)32(40)30(21)38-28-14-20-10-11-36-31(35)26(20)15-27(28)34/h4-5,8-15,19,24,30,38H,6-7,16-17H2,1-3H3,(H2,35,36)(H,37,41)/t19-,30+/m0/s1
InChIKeyRYNFLMWBCAHKMX-WWOZWPLTSA-N
MW631.73 g/mol
LogP5.68
Rot. Bonds4

About (2R,15R)-2-[(1-amino-7-fluoroisoquinolin-6-yl)amino]-7-cyclopropylsulfonyl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione

(2R,15R)-2-[(1-amino-7-fluoroisoquinolin-6-yl)amino]-7-cyclopropylsulfonyl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione (PubChem CID 118098664) has the molecular formula C33H34FN5O5S and a molecular weight of 631.73 g/mol. Its IUPAC name is (2R,15R)-2-[(1-amino-7-fluoroisoquinolin-6-yl)amino]-7-cyclopropylsulfonyl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione.

Molecular Properties

Compound Name(2R,15R)-2-[(1-amino-7-fluoroisoquinolin-6-yl)amino]-7-cyclopropylsulfonyl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione
PubChem CID118098664
Molecular FormulaC33H34FN5O5S
Molecular Weight631.73 g/mol
Exact Mass631.23
IUPAC Name(2R,15R)-2-[(1-amino-7-fluoroisoquinolin-6-yl)amino]-7-cyclopropylsulfonyl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione
SMILESCc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1cc2ccnc(N)c2cc1F
InChIInChI=1S/C33H34FN5O5S/c1-18-12-21-4-8-25(18)19(2)17-44-33(41)37-23-5-9-29(45(42,43)24-6-7-24)22(13-23)16-39(3)32(40)30(21)38-28-14-20-10-11-36-31(35)26(20)15-27(28)34/h4-5,8-15,19,24,30,38H,6-7,16-17H2,1-3H3,(H2,35,36)(H,37,41)/t19-,30+/m0/s1
InChIKeyRYNFLMWBCAHKMX-WWOZWPLTSA-N
XLogP5.68
TPSA143.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.73
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,15R)-2-[(1-amino-7-fluoroisoquinolin-6-yl)amino]-7-cyclopropylsulfonyl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,15R)-2-[(1-amino-7-fluoroisoquinolin-6-yl)amino]-7-cyclopropylsulfonyl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione?
The IUPAC name of (2R,15R)-2-[(1-amino-7-fluoroisoquinolin-6-yl)amino]-7-cyclopropylsulfonyl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione (CID 118098664) is (2R,15R)-2-[(1-amino-7-fluoroisoquinolin-6-yl)amino]-7-cyclopropylsulfonyl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione.
What is the SMILES notation for (2R,15R)-2-[(1-amino-7-fluoroisoquinolin-6-yl)amino]-7-cyclopropylsulfonyl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione?
The canonical SMILES for (2R,15R)-2-[(1-amino-7-fluoroisoquinolin-6-yl)amino]-7-cyclopropylsulfonyl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione is Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1cc2ccnc(N)c2cc1F.
What is the InChIKey of (2R,15R)-2-[(1-amino-7-fluoroisoquinolin-6-yl)amino]-7-cyclopropylsulfonyl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione?
The InChIKey is RYNFLMWBCAHKMX-WWOZWPLTSA-N. The full InChI is InChI=1S/C33H34FN5O5S/c1-18-12-21-4-8-25(18)19(2)17-44-33(41)37-23-5-9-29(45(42,43)24-6-7-24)22(13-23)16-39(3)32(40)30(21)38-28-14-20-10-11-36-31(35)26(20)15-27(28)34/h4-5,8-15,19,24,30,38H,6-7,16-17H2,1-3H3,(H2,35,36)(H,37,41)/t19-,30+/m0/s1.
What are the key properties of (2R,15R)-2-[(1-amino-7-fluoroisoquinolin-6-yl)amino]-7-cyclopropylsulfonyl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione?
(2R,15R)-2-[(1-amino-7-fluoroisoquinolin-6-yl)amino]-7-cyclopropylsulfonyl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione has a molecular weight of 631.73 g/mol, XLogP of 5.68, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,15R)-2-[(1-amino-7-fluoroisoquinolin-6-yl)amino]-7-cyclopropylsulfonyl-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione is sourced from PubChem (CID 118098664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).