3-[3-[(12Z)-12,14-diamino-23-fluoro-11,11-dimethyl-9,25-dioxa-5,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(30),2(31),3,12,16,18,21,23,26,28-decaen-6-yl]-2-fluorophenyl]-2-methylpropanoic acid

C37H40F2N6O4 — CID 171079409

IUPAC3-[3-[(12Z)-12,14-diamino-23-fluoro-11,11-dimethyl-9,25-dioxa-5,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(30),2(31),3,12,16,18,21,23,26,28-decaen-6-yl]-2-fluorophenyl]-2-methylpropanoic acid
SMILESCC(Cc1cccc(C2CCOCC(C)(C)/C(N)=C/N(N)Cc3c(c(F)cc4[nH]ccc34)Oc3cccc(c3)-c3ccn2n3)c1F)C(=O)O
InChIInChI=1S/C37H40F2N6O4/c1-22(36(46)47)16-24-7-5-9-27(34(24)39)32-12-15-48-21-37(2,3)33(40)20-44(41)19-28-26-10-13-42-31(26)18-29(38)35(28)49-25-8-4-6-23(17-25)30-11-14-45(32)43-30/h4-11,13-14,17-18,20,22,32,42H,12,15-16,19,21,40-41H2,1-3H3,(H,46,47)/b33-20-
InChIKeyICYRIVLKKPHCEB-UCMJSZAQSA-N
MW670.76 g/mol
LogP6.88
Rot. Bonds4

About 3-[3-[(12Z)-12,14-diamino-23-fluoro-11,11-dimethyl-9,25-dioxa-5,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(30),2(31),3,12,16,18,21,23,26,28-decaen-6-yl]-2-fluorophenyl]-2-methylpropanoic acid

3-[3-[(12Z)-12,14-diamino-23-fluoro-11,11-dimethyl-9,25-dioxa-5,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(30),2(31),3,12,16,18,21,23,26,28-decaen-6-yl]-2-fluorophenyl]-2-methylpropanoic acid (PubChem CID 171079409) has the molecular formula C37H40F2N6O4 and a molecular weight of 670.76 g/mol. Its IUPAC name is 3-[3-[(12Z)-12,14-diamino-23-fluoro-11,11-dimethyl-9,25-dioxa-5,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(30),2(31),3,12,16,18,21,23,26,28-decaen-6-yl]-2-fluorophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-[(12Z)-12,14-diamino-23-fluoro-11,11-dimethyl-9,25-dioxa-5,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(30),2(31),3,12,16,18,21,23,26,28-decaen-6-yl]-2-fluorophenyl]-2-methylpropanoic acid
PubChem CID171079409
Molecular FormulaC37H40F2N6O4
Molecular Weight670.76 g/mol
Exact Mass670.31
IUPAC Name3-[3-[(12Z)-12,14-diamino-23-fluoro-11,11-dimethyl-9,25-dioxa-5,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(30),2(31),3,12,16,18,21,23,26,28-decaen-6-yl]-2-fluorophenyl]-2-methylpropanoic acid
SMILESCC(Cc1cccc(C2CCOCC(C)(C)/C(N)=C/N(N)Cc3c(c(F)cc4[nH]ccc34)Oc3cccc(c3)-c3ccn2n3)c1F)C(=O)O
InChIInChI=1S/C37H40F2N6O4/c1-22(36(46)47)16-24-7-5-9-27(34(24)39)32-12-15-48-21-37(2,3)33(40)20-44(41)19-28-26-10-13-42-31(26)18-29(38)35(28)49-25-8-4-6-23(17-25)30-11-14-45(32)43-30/h4-11,13-14,17-18,20,22,32,42H,12,15-16,19,21,40-41H2,1-3H3,(H,46,47)/b33-20-
InChIKeyICYRIVLKKPHCEB-UCMJSZAQSA-N
XLogP6.88
TPSA144.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.76
LogP ≤ 56.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[3-[(12Z)-12,14-diamino-23-fluoro-11,11-dimethyl-9,25-dioxa-5,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(30),2(31),3,12,16,18,21,23,26,28-decaen-6-yl]-2-fluorophenyl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(12Z)-12,14-diamino-23-fluoro-11,11-dimethyl-9,25-dioxa-5,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(30),2(31),3,12,16,18,21,23,26,28-decaen-6-yl]-2-fluorophenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[3-[(12Z)-12,14-diamino-23-fluoro-11,11-dimethyl-9,25-dioxa-5,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(30),2(31),3,12,16,18,21,23,26,28-decaen-6-yl]-2-fluorophenyl]-2-methylpropanoic acid (CID 171079409) is 3-[3-[(12Z)-12,14-diamino-23-fluoro-11,11-dimethyl-9,25-dioxa-5,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(30),2(31),3,12,16,18,21,23,26,28-decaen-6-yl]-2-fluorophenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-[(12Z)-12,14-diamino-23-fluoro-11,11-dimethyl-9,25-dioxa-5,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(30),2(31),3,12,16,18,21,23,26,28-decaen-6-yl]-2-fluorophenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-[(12Z)-12,14-diamino-23-fluoro-11,11-dimethyl-9,25-dioxa-5,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(30),2(31),3,12,16,18,21,23,26,28-decaen-6-yl]-2-fluorophenyl]-2-methylpropanoic acid is CC(Cc1cccc(C2CCOCC(C)(C)/C(N)=C/N(N)Cc3c(c(F)cc4[nH]ccc34)Oc3cccc(c3)-c3ccn2n3)c1F)C(=O)O.
What is the InChIKey of 3-[3-[(12Z)-12,14-diamino-23-fluoro-11,11-dimethyl-9,25-dioxa-5,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(30),2(31),3,12,16,18,21,23,26,28-decaen-6-yl]-2-fluorophenyl]-2-methylpropanoic acid?
The InChIKey is ICYRIVLKKPHCEB-UCMJSZAQSA-N. The full InChI is InChI=1S/C37H40F2N6O4/c1-22(36(46)47)16-24-7-5-9-27(34(24)39)32-12-15-48-21-37(2,3)33(40)20-44(41)19-28-26-10-13-42-31(26)18-29(38)35(28)49-25-8-4-6-23(17-25)30-11-14-45(32)43-30/h4-11,13-14,17-18,20,22,32,42H,12,15-16,19,21,40-41H2,1-3H3,(H,46,47)/b33-20-.
What are the key properties of 3-[3-[(12Z)-12,14-diamino-23-fluoro-11,11-dimethyl-9,25-dioxa-5,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(30),2(31),3,12,16,18,21,23,26,28-decaen-6-yl]-2-fluorophenyl]-2-methylpropanoic acid?
3-[3-[(12Z)-12,14-diamino-23-fluoro-11,11-dimethyl-9,25-dioxa-5,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(30),2(31),3,12,16,18,21,23,26,28-decaen-6-yl]-2-fluorophenyl]-2-methylpropanoic acid has a molecular weight of 670.76 g/mol, XLogP of 6.88, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(12Z)-12,14-diamino-23-fluoro-11,11-dimethyl-9,25-dioxa-5,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(30),2(31),3,12,16,18,21,23,26,28-decaen-6-yl]-2-fluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 171079409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).