19-N-tert-butyl-6-(4-fluorophenyl)-5-N-methyl-12,15-dioxo-7-oxa-11,16-diazatetracyclo[15.3.1.02,10.04,8]henicosa-1(20),2(10),3,5,8,17(21),18-heptaene-5,19-dicarboxamide

C31H29FN4O5 — CID 118548871

IUPAC19-N-tert-butyl-6-(4-fluorophenyl)-5-N-methyl-12,15-dioxo-7-oxa-11,16-diazatetracyclo[15.3.1.02,10.04,8]henicosa-1(20),2(10),3,5,8,17(21),18-heptaene-5,19-dicarboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)-c1cc(cc(C(=O)NC(C)(C)C)c1)NC(=O)CCC(=O)N3
InChIInChI=1S/C31H29FN4O5/c1-31(2,3)36-29(39)18-11-17-12-20(13-18)34-25(37)9-10-26(38)35-23-15-24-22(14-21(17)23)27(30(40)33-4)28(41-24)16-5-7-19(32)8-6-16/h5-8,11-15H,9-10H2,1-4H3,(H,33,40)(H,34,37)(H,35,38)(H,36,39)
InChIKeyRYPLXCKDNXKPKB-UHFFFAOYSA-N
MW556.59 g/mol
LogP5.46
Rot. Bonds3

About 19-N-tert-butyl-6-(4-fluorophenyl)-5-N-methyl-12,15-dioxo-7-oxa-11,16-diazatetracyclo[15.3.1.02,10.04,8]henicosa-1(20),2(10),3,5,8,17(21),18-heptaene-5,19-dicarboxamide

19-N-tert-butyl-6-(4-fluorophenyl)-5-N-methyl-12,15-dioxo-7-oxa-11,16-diazatetracyclo[15.3.1.02,10.04,8]henicosa-1(20),2(10),3,5,8,17(21),18-heptaene-5,19-dicarboxamide (PubChem CID 118548871) has the molecular formula C31H29FN4O5 and a molecular weight of 556.59 g/mol. Its IUPAC name is 19-N-tert-butyl-6-(4-fluorophenyl)-5-N-methyl-12,15-dioxo-7-oxa-11,16-diazatetracyclo[15.3.1.02,10.04,8]henicosa-1(20),2(10),3,5,8,17(21),18-heptaene-5,19-dicarboxamide.

Molecular Properties

Compound Name19-N-tert-butyl-6-(4-fluorophenyl)-5-N-methyl-12,15-dioxo-7-oxa-11,16-diazatetracyclo[15.3.1.02,10.04,8]henicosa-1(20),2(10),3,5,8,17(21),18-heptaene-5,19-dicarboxamide
PubChem CID118548871
Molecular FormulaC31H29FN4O5
Molecular Weight556.59 g/mol
Exact Mass556.21
IUPAC Name19-N-tert-butyl-6-(4-fluorophenyl)-5-N-methyl-12,15-dioxo-7-oxa-11,16-diazatetracyclo[15.3.1.02,10.04,8]henicosa-1(20),2(10),3,5,8,17(21),18-heptaene-5,19-dicarboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)-c1cc(cc(C(=O)NC(C)(C)C)c1)NC(=O)CCC(=O)N3
InChIInChI=1S/C31H29FN4O5/c1-31(2,3)36-29(39)18-11-17-12-20(13-18)34-25(37)9-10-26(38)35-23-15-24-22(14-21(17)23)27(30(40)33-4)28(41-24)16-5-7-19(32)8-6-16/h5-8,11-15H,9-10H2,1-4H3,(H,33,40)(H,34,37)(H,35,38)(H,36,39)
InChIKeyRYPLXCKDNXKPKB-UHFFFAOYSA-N
XLogP5.46
TPSA129.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.59
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 19-N-tert-butyl-6-(4-fluorophenyl)-5-N-methyl-12,15-dioxo-7-oxa-11,16-diazatetracyclo[15.3.1.02,10.04,8]henicosa-1(20),2(10),3,5,8,17(21),18-heptaene-5,19-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(4-fluorophenyl)-5-N-methyl-12,23-dioxo-27-N-propan-2-yl-7-oxa-11,24-diazatetracyclo[23.3.1.02,10.04,8]nonacosa-1(28),2(10),3,5,8,25(29),26-heptaene-5,27-dicarboxamide
CID 123764695
5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-7,8-dihydro-6H-furo[2,3-e]indole-3-carboxamide
CID 135267584
5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6,9-dihydrofuro[2,3-f]quinoline-3-carboxamide
CID 135267893
2-(4-fluorophenyl)-N,5-dimethyl-7,8-dihydrofuro[3,2-g]quinoline-3-carboxamide
CID 121481081
5-(3-carbamoylphenyl)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275770
2-(4-fluorophenyl)-N-methyl-5-[3-[[2-methyl-1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275767
5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide;pyrrolidine
CID 162107160
2-(4-fluorophenyl)-5-[3-[[1-(4-fluorophenyl)cyclopropyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275141
5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide;2,2,2-trifluoroethanol
CID 161200005
[5-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-hydroxyazanium
CID 145142073
3-amino-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 143956974
2-(4-fluorophenyl)-5-[3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275316

Frequently Asked Questions

What is the IUPAC name of 19-N-tert-butyl-6-(4-fluorophenyl)-5-N-methyl-12,15-dioxo-7-oxa-11,16-diazatetracyclo[15.3.1.02,10.04,8]henicosa-1(20),2(10),3,5,8,17(21),18-heptaene-5,19-dicarboxamide?
The IUPAC name of 19-N-tert-butyl-6-(4-fluorophenyl)-5-N-methyl-12,15-dioxo-7-oxa-11,16-diazatetracyclo[15.3.1.02,10.04,8]henicosa-1(20),2(10),3,5,8,17(21),18-heptaene-5,19-dicarboxamide (CID 118548871) is 19-N-tert-butyl-6-(4-fluorophenyl)-5-N-methyl-12,15-dioxo-7-oxa-11,16-diazatetracyclo[15.3.1.02,10.04,8]henicosa-1(20),2(10),3,5,8,17(21),18-heptaene-5,19-dicarboxamide.
What is the SMILES notation for 19-N-tert-butyl-6-(4-fluorophenyl)-5-N-methyl-12,15-dioxo-7-oxa-11,16-diazatetracyclo[15.3.1.02,10.04,8]henicosa-1(20),2(10),3,5,8,17(21),18-heptaene-5,19-dicarboxamide?
The canonical SMILES for 19-N-tert-butyl-6-(4-fluorophenyl)-5-N-methyl-12,15-dioxo-7-oxa-11,16-diazatetracyclo[15.3.1.02,10.04,8]henicosa-1(20),2(10),3,5,8,17(21),18-heptaene-5,19-dicarboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)-c1cc(cc(C(=O)NC(C)(C)C)c1)NC(=O)CCC(=O)N3.
What is the InChIKey of 19-N-tert-butyl-6-(4-fluorophenyl)-5-N-methyl-12,15-dioxo-7-oxa-11,16-diazatetracyclo[15.3.1.02,10.04,8]henicosa-1(20),2(10),3,5,8,17(21),18-heptaene-5,19-dicarboxamide?
The InChIKey is RYPLXCKDNXKPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O5/c1-31(2,3)36-29(39)18-11-17-12-20(13-18)34-25(37)9-10-26(38)35-23-15-24-22(14-21(17)23)27(30(40)33-4)28(41-24)16-5-7-19(32)8-6-16/h5-8,11-15H,9-10H2,1-4H3,(H,33,40)(H,34,37)(H,35,38)(H,36,39).
What are the key properties of 19-N-tert-butyl-6-(4-fluorophenyl)-5-N-methyl-12,15-dioxo-7-oxa-11,16-diazatetracyclo[15.3.1.02,10.04,8]henicosa-1(20),2(10),3,5,8,17(21),18-heptaene-5,19-dicarboxamide?
19-N-tert-butyl-6-(4-fluorophenyl)-5-N-methyl-12,15-dioxo-7-oxa-11,16-diazatetracyclo[15.3.1.02,10.04,8]henicosa-1(20),2(10),3,5,8,17(21),18-heptaene-5,19-dicarboxamide has a molecular weight of 556.59 g/mol, XLogP of 5.46, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-N-tert-butyl-6-(4-fluorophenyl)-5-N-methyl-12,15-dioxo-7-oxa-11,16-diazatetracyclo[15.3.1.02,10.04,8]henicosa-1(20),2(10),3,5,8,17(21),18-heptaene-5,19-dicarboxamide is sourced from PubChem (CID 118548871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).