(1R,3S,6S)-6-benzyl-7-(4,6-difluoro-1H-indole-2-carbonyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile

C35H31F2N5O3 — CID 164754360

IUPAC(1R,3S,6S)-6-benzyl-7-(4,6-difluoro-1H-indole-2-carbonyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile
SMILESN#C[C@@H]1C[C@]23CN1C(=O)[C@H](Cc1ccccc1)N(C(=O)c1cc4c(F)cc(F)cc4[nH]1)CCCCCc1ccc(c2c1)NC3=O
InChIInChI=1S/C35H31F2N5O3/c36-23-15-27(37)25-17-30(39-29(25)16-23)32(43)41-12-6-2-5-9-22-10-11-28-26(13-22)35(34(45)40-28)18-24(19-38)42(20-35)33(44)31(41)14-21-7-3-1-4-8-21/h1,3-4,7-8,10-11,13,15-17,24,31,39H,2,5-6,9,12,14,18,20H2,(H,40,45)/t24-,31-,35-/m0/s1
InChIKeyXJFCWZZPSQIIJL-MGEYMVMTSA-N
MW607.66 g/mol
LogP5.24
Rot. Bonds3

About (1R,3S,6S)-6-benzyl-7-(4,6-difluoro-1H-indole-2-carbonyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile

(1R,3S,6S)-6-benzyl-7-(4,6-difluoro-1H-indole-2-carbonyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile (PubChem CID 164754360) has the molecular formula C35H31F2N5O3 and a molecular weight of 607.66 g/mol. Its IUPAC name is (1R,3S,6S)-6-benzyl-7-(4,6-difluoro-1H-indole-2-carbonyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile.

Molecular Properties

Compound Name(1R,3S,6S)-6-benzyl-7-(4,6-difluoro-1H-indole-2-carbonyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile
PubChem CID164754360
Molecular FormulaC35H31F2N5O3
Molecular Weight607.66 g/mol
Exact Mass607.24
IUPAC Name(1R,3S,6S)-6-benzyl-7-(4,6-difluoro-1H-indole-2-carbonyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile
SMILESN#C[C@@H]1C[C@]23CN1C(=O)[C@H](Cc1ccccc1)N(C(=O)c1cc4c(F)cc(F)cc4[nH]1)CCCCCc1ccc(c2c1)NC3=O
InChIInChI=1S/C35H31F2N5O3/c36-23-15-27(37)25-17-30(39-29(25)16-23)32(43)41-12-6-2-5-9-22-10-11-28-26(13-22)35(34(45)40-28)18-24(19-38)42(20-35)33(44)31(41)14-21-7-3-1-4-8-21/h1,3-4,7-8,10-11,13,15-17,24,31,39H,2,5-6,9,12,14,18,20H2,(H,40,45)/t24-,31-,35-/m0/s1
InChIKeyXJFCWZZPSQIIJL-MGEYMVMTSA-N
XLogP5.24
TPSA109.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.66
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,3S,6S)-6-benzyl-7-(4,6-difluoro-1H-indole-2-carbonyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,6S)-6-benzyl-7-(4,6-difluoro-1H-indole-2-carbonyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile?
The IUPAC name of (1R,3S,6S)-6-benzyl-7-(4,6-difluoro-1H-indole-2-carbonyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile (CID 164754360) is (1R,3S,6S)-6-benzyl-7-(4,6-difluoro-1H-indole-2-carbonyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile.
What is the SMILES notation for (1R,3S,6S)-6-benzyl-7-(4,6-difluoro-1H-indole-2-carbonyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile?
The canonical SMILES for (1R,3S,6S)-6-benzyl-7-(4,6-difluoro-1H-indole-2-carbonyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile is N#C[C@@H]1C[C@]23CN1C(=O)[C@H](Cc1ccccc1)N(C(=O)c1cc4c(F)cc(F)cc4[nH]1)CCCCCc1ccc(c2c1)NC3=O.
What is the InChIKey of (1R,3S,6S)-6-benzyl-7-(4,6-difluoro-1H-indole-2-carbonyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile?
The InChIKey is XJFCWZZPSQIIJL-MGEYMVMTSA-N. The full InChI is InChI=1S/C35H31F2N5O3/c36-23-15-27(37)25-17-30(39-29(25)16-23)32(43)41-12-6-2-5-9-22-10-11-28-26(13-22)35(34(45)40-28)18-24(19-38)42(20-35)33(44)31(41)14-21-7-3-1-4-8-21/h1,3-4,7-8,10-11,13,15-17,24,31,39H,2,5-6,9,12,14,18,20H2,(H,40,45)/t24-,31-,35-/m0/s1.
What are the key properties of (1R,3S,6S)-6-benzyl-7-(4,6-difluoro-1H-indole-2-carbonyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile?
(1R,3S,6S)-6-benzyl-7-(4,6-difluoro-1H-indole-2-carbonyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile has a molecular weight of 607.66 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6S)-6-benzyl-7-(4,6-difluoro-1H-indole-2-carbonyl)-5,18-dioxo-4,7,17-triazatetracyclo[11.5.2.11,4.016,19]henicosa-13(20),14,16(19)-triene-3-carbonitrile is sourced from PubChem (CID 164754360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).