(1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-26,31-dioxo-8,15,30-trioxa-6,12,23,27,32,37-hexazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid

C31H30ClFN6O7 — CID 171560656

IUPAC(1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-26,31-dioxo-8,15,30-trioxa-6,12,23,27,32,37-hexazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid
SMILESC[C@H]1CN2CC[C@]1(F)c1cc(Cl)cnc1O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)CC(=O)NCCOC2=O
InChIInChI=1S/C31H30ClFN6O7/c1-16-14-38-8-6-31(16,33)20-10-17(32)13-35-28(20)45-18-11-21(29(41)42)39(15-18)27-26-25(19-4-2-3-5-22(19)46-26)36-23(37-27)12-24(40)34-7-9-44-30(38)43/h2-5,10,13,16,18,21H,6-9,11-12,14-15H2,1H3,(H,34,40)(H,41,42)/t16-,18-,21-,31+/m0/s1
InChIKeyQZROJAQFQRHUAY-IDDVCLSOSA-N
MW653.07 g/mol
LogP3.85
Rot. Bonds1

About (1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-26,31-dioxo-8,15,30-trioxa-6,12,23,27,32,37-hexazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid

(1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-26,31-dioxo-8,15,30-trioxa-6,12,23,27,32,37-hexazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid (PubChem CID 171560656) has the molecular formula C31H30ClFN6O7 and a molecular weight of 653.07 g/mol. Its IUPAC name is (1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-26,31-dioxo-8,15,30-trioxa-6,12,23,27,32,37-hexazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid.

Molecular Properties

Compound Name(1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-26,31-dioxo-8,15,30-trioxa-6,12,23,27,32,37-hexazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid
PubChem CID171560656
Molecular FormulaC31H30ClFN6O7
Molecular Weight653.07 g/mol
Exact Mass652.18
IUPAC Name(1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-26,31-dioxo-8,15,30-trioxa-6,12,23,27,32,37-hexazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid
SMILESC[C@H]1CN2CC[C@]1(F)c1cc(Cl)cnc1O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)CC(=O)NCCOC2=O
InChIInChI=1S/C31H30ClFN6O7/c1-16-14-38-8-6-31(16,33)20-10-17(32)13-35-28(20)45-18-11-21(29(41)42)39(15-18)27-26-25(19-4-2-3-5-22(19)46-26)36-23(37-27)12-24(40)34-7-9-44-30(38)43/h2-5,10,13,16,18,21H,6-9,11-12,14-15H2,1H3,(H,34,40)(H,41,42)/t16-,18-,21-,31+/m0/s1
InChIKeyQZROJAQFQRHUAY-IDDVCLSOSA-N
XLogP3.85
TPSA160.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.07
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-26,31-dioxo-8,15,30-trioxa-6,12,23,27,32,37-hexazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-26,31-dioxo-8,15,30-trioxa-6,12,23,27,32,37-hexazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid?
The IUPAC name of (1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-26,31-dioxo-8,15,30-trioxa-6,12,23,27,32,37-hexazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid (CID 171560656) is (1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-26,31-dioxo-8,15,30-trioxa-6,12,23,27,32,37-hexazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid.
What is the SMILES notation for (1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-26,31-dioxo-8,15,30-trioxa-6,12,23,27,32,37-hexazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid?
The canonical SMILES for (1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-26,31-dioxo-8,15,30-trioxa-6,12,23,27,32,37-hexazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid is C[C@H]1CN2CC[C@]1(F)c1cc(Cl)cnc1O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)CC(=O)NCCOC2=O.
What is the InChIKey of (1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-26,31-dioxo-8,15,30-trioxa-6,12,23,27,32,37-hexazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid?
The InChIKey is QZROJAQFQRHUAY-IDDVCLSOSA-N. The full InChI is InChI=1S/C31H30ClFN6O7/c1-16-14-38-8-6-31(16,33)20-10-17(32)13-35-28(20)45-18-11-21(29(41)42)39(15-18)27-26-25(19-4-2-3-5-22(19)46-26)36-23(37-27)12-24(40)34-7-9-44-30(38)43/h2-5,10,13,16,18,21H,6-9,11-12,14-15H2,1H3,(H,34,40)(H,41,42)/t16-,18-,21-,31+/m0/s1.
What are the key properties of (1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-26,31-dioxo-8,15,30-trioxa-6,12,23,27,32,37-hexazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid?
(1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-26,31-dioxo-8,15,30-trioxa-6,12,23,27,32,37-hexazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid has a molecular weight of 653.07 g/mol, XLogP of 3.85, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-26,31-dioxo-8,15,30-trioxa-6,12,23,27,32,37-hexazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid is sourced from PubChem (CID 171560656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).