(E)-N-[[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide

C35H37FN4O5 — CID 71653626

IUPAC(E)-N-[[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCOc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CNC(=O)/C=C/c4ccc(F)cc4)N3[C@@H](C#N)[C@H](C2)N1C
InChIInChI=1S/C35H37FN4O5/c1-39-26-12-22-15-31(43-3)33(45-5)17-25(22)35(39)27-13-21-14-30(42-2)32(44-4)16-24(21)29(40(27)28(26)18-37)19-38-34(41)11-8-20-6-9-23(36)10-7-20/h6-11,14-17,26-29,35H,12-13,19H2,1-5H3,(H,38,41)/b11-8+/t26-,27-,28-,29-,35+/m0/s1
InChIKeyKIKYRUBPURLADZ-QCIFZFOVSA-N
MW612.70 g/mol
LogP4.46
Rot. Bonds8

About (E)-N-[[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide

(E)-N-[[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 71653626) has the molecular formula C35H37FN4O5 and a molecular weight of 612.70 g/mol. Its IUPAC name is (E)-N-[[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID71653626
Molecular FormulaC35H37FN4O5
Molecular Weight612.70 g/mol
Exact Mass612.27
IUPAC Name(E)-N-[[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCOc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CNC(=O)/C=C/c4ccc(F)cc4)N3[C@@H](C#N)[C@H](C2)N1C
InChIInChI=1S/C35H37FN4O5/c1-39-26-12-22-15-31(43-3)33(45-5)17-25(22)35(39)27-13-21-14-30(42-2)32(44-4)16-24(21)29(40(27)28(26)18-37)19-38-34(41)11-8-20-6-9-23(36)10-7-20/h6-11,14-17,26-29,35H,12-13,19H2,1-5H3,(H,38,41)/b11-8+/t26-,27-,28-,29-,35+/m0/s1
InChIKeyKIKYRUBPURLADZ-QCIFZFOVSA-N
XLogP4.46
TPSA96.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.70
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide (CID 71653626) is (E)-N-[[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide is COc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc(OC)c(OC)cc4[C@H](CNC(=O)/C=C/c4ccc(F)cc4)N3[C@@H](C#N)[C@H](C2)N1C.
What is the InChIKey of (E)-N-[[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is KIKYRUBPURLADZ-QCIFZFOVSA-N. The full InChI is InChI=1S/C35H37FN4O5/c1-39-26-12-22-15-31(43-3)33(45-5)17-25(22)35(39)27-13-21-14-30(42-2)32(44-4)16-24(21)29(40(27)28(26)18-37)19-38-34(41)11-8-20-6-9-23(36)10-7-20/h6-11,14-17,26-29,35H,12-13,19H2,1-5H3,(H,38,41)/b11-8+/t26-,27-,28-,29-,35+/m0/s1.
What are the key properties of (E)-N-[[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 612.70 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(1R,2S,10R,12R,13S)-12-cyano-6,7,17,18-tetramethoxy-21-methyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4,6,8,15,17,19-hexaen-10-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 71653626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).