(12Z)-12,14-diamino-23,29-difluoro-6-(2-fluorophenyl)-25-oxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,12,16,18,21,23,26(30),27-decaen-11-ol

C32H31F3N6O2 — CID 171079113

IUPAC(12Z)-12,14-diamino-23,29-difluoro-6-(2-fluorophenyl)-25-oxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,12,16,18,21,23,26(30),27-decaen-11-ol
SMILESN/C1=C\N(N)Cc2c(c(F)cc3[nH]ccc23)Oc2ccc(F)c(c2)-c2ncc([nH]2)C(c2ccccc2F)CCCCC1O
InChIInChI=1S/C32H31F3N6O2/c33-24-7-3-1-5-19(24)20-6-2-4-8-30(42)27(36)17-41(37)16-23-21-11-12-38-28(21)14-26(35)31(23)43-18-9-10-25(34)22(13-18)32-39-15-29(20)40-32/h1,3,5,7,9-15,17,20,30,38,42H,2,4,6,8,16,36-37H2,(H,39,40)/b27-17-
InChIKeyAEXMNPLXSFUCCX-PKAZHMFMSA-N
MW588.63 g/mol
LogP6.31
Rot. Bonds1

About (12Z)-12,14-diamino-23,29-difluoro-6-(2-fluorophenyl)-25-oxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,12,16,18,21,23,26(30),27-decaen-11-ol

(12Z)-12,14-diamino-23,29-difluoro-6-(2-fluorophenyl)-25-oxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,12,16,18,21,23,26(30),27-decaen-11-ol (PubChem CID 171079113) has the molecular formula C32H31F3N6O2 and a molecular weight of 588.63 g/mol. Its IUPAC name is (12Z)-12,14-diamino-23,29-difluoro-6-(2-fluorophenyl)-25-oxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,12,16,18,21,23,26(30),27-decaen-11-ol.

Molecular Properties

Compound Name(12Z)-12,14-diamino-23,29-difluoro-6-(2-fluorophenyl)-25-oxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,12,16,18,21,23,26(30),27-decaen-11-ol
PubChem CID171079113
Molecular FormulaC32H31F3N6O2
Molecular Weight588.63 g/mol
Exact Mass588.25
IUPAC Name(12Z)-12,14-diamino-23,29-difluoro-6-(2-fluorophenyl)-25-oxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,12,16,18,21,23,26(30),27-decaen-11-ol
SMILESN/C1=C\N(N)Cc2c(c(F)cc3[nH]ccc23)Oc2ccc(F)c(c2)-c2ncc([nH]2)C(c2ccccc2F)CCCCC1O
InChIInChI=1S/C32H31F3N6O2/c33-24-7-3-1-5-19(24)20-6-2-4-8-30(42)27(36)17-41(37)16-23-21-11-12-38-28(21)14-26(35)31(23)43-18-9-10-25(34)22(13-18)32-39-15-29(20)40-32/h1,3,5,7,9-15,17,20,30,38,42H,2,4,6,8,16,36-37H2,(H,39,40)/b27-17-
InChIKeyAEXMNPLXSFUCCX-PKAZHMFMSA-N
XLogP6.31
TPSA129.21 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.63
LogP ≤ 56.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (12Z)-12,14-diamino-23,29-difluoro-6-(2-fluorophenyl)-25-oxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,12,16,18,21,23,26(30),27-decaen-11-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12Z)-12,14-diamino-23,29-difluoro-6-(2-fluorophenyl)-25-oxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,12,16,18,21,23,26(30),27-decaen-11-ol?
The IUPAC name of (12Z)-12,14-diamino-23,29-difluoro-6-(2-fluorophenyl)-25-oxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,12,16,18,21,23,26(30),27-decaen-11-ol (CID 171079113) is (12Z)-12,14-diamino-23,29-difluoro-6-(2-fluorophenyl)-25-oxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,12,16,18,21,23,26(30),27-decaen-11-ol.
What is the SMILES notation for (12Z)-12,14-diamino-23,29-difluoro-6-(2-fluorophenyl)-25-oxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,12,16,18,21,23,26(30),27-decaen-11-ol?
The canonical SMILES for (12Z)-12,14-diamino-23,29-difluoro-6-(2-fluorophenyl)-25-oxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,12,16,18,21,23,26(30),27-decaen-11-ol is N/C1=C\N(N)Cc2c(c(F)cc3[nH]ccc23)Oc2ccc(F)c(c2)-c2ncc([nH]2)C(c2ccccc2F)CCCCC1O.
What is the InChIKey of (12Z)-12,14-diamino-23,29-difluoro-6-(2-fluorophenyl)-25-oxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,12,16,18,21,23,26(30),27-decaen-11-ol?
The InChIKey is AEXMNPLXSFUCCX-PKAZHMFMSA-N. The full InChI is InChI=1S/C32H31F3N6O2/c33-24-7-3-1-5-19(24)20-6-2-4-8-30(42)27(36)17-41(37)16-23-21-11-12-38-28(21)14-26(35)31(23)43-18-9-10-25(34)22(13-18)32-39-15-29(20)40-32/h1,3,5,7,9-15,17,20,30,38,42H,2,4,6,8,16,36-37H2,(H,39,40)/b27-17-.
What are the key properties of (12Z)-12,14-diamino-23,29-difluoro-6-(2-fluorophenyl)-25-oxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,12,16,18,21,23,26(30),27-decaen-11-ol?
(12Z)-12,14-diamino-23,29-difluoro-6-(2-fluorophenyl)-25-oxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,12,16,18,21,23,26(30),27-decaen-11-ol has a molecular weight of 588.63 g/mol, XLogP of 6.31, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z)-12,14-diamino-23,29-difluoro-6-(2-fluorophenyl)-25-oxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,12,16,18,21,23,26(30),27-decaen-11-ol is sourced from PubChem (CID 171079113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).