(6R,12Z)-23-fluoro-3,6,11,11-tetramethyl-6-(3-methylphenyl)-25-oxa-3,4,14,20,29,31-hexazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),4,12,16,18,21,23,26(30),27-decaene-12,14-diamine

C35H41FN8O — CID 171078800

IUPAC(6R,12Z)-23-fluoro-3,6,11,11-tetramethyl-6-(3-methylphenyl)-25-oxa-3,4,14,20,29,31-hexazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),4,12,16,18,21,23,26(30),27-decaene-12,14-diamine
SMILESCc1cccc([C@@]2(C)CCCCC(C)(C)/C(N)=C/N(N)Cc3c(c(F)cc4[nH]ccc34)Oc3ccnc(c3)-c3nc2nn3C)c1
InChIInChI=1S/C35H41FN8O/c1-22-9-8-10-23(17-22)35(4)14-7-6-13-34(2,3)30(37)21-44(38)20-26-25-12-16-39-28(25)19-27(36)31(26)45-24-11-15-40-29(18-24)32-41-33(35)42-43(32)5/h8-12,15-19,21,39H,6-7,13-14,20,37-38H2,1-5H3/b30-21-/t35-/m1/s1
InChIKeyBNKXHEKTNYOBLM-UVITXYPNSA-N
MW608.77 g/mol
LogP6.98
Rot. Bonds1

About (6R,12Z)-23-fluoro-3,6,11,11-tetramethyl-6-(3-methylphenyl)-25-oxa-3,4,14,20,29,31-hexazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),4,12,16,18,21,23,26(30),27-decaene-12,14-diamine

(6R,12Z)-23-fluoro-3,6,11,11-tetramethyl-6-(3-methylphenyl)-25-oxa-3,4,14,20,29,31-hexazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),4,12,16,18,21,23,26(30),27-decaene-12,14-diamine (PubChem CID 171078800) has the molecular formula C35H41FN8O and a molecular weight of 608.77 g/mol. Its IUPAC name is (6R,12Z)-23-fluoro-3,6,11,11-tetramethyl-6-(3-methylphenyl)-25-oxa-3,4,14,20,29,31-hexazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),4,12,16,18,21,23,26(30),27-decaene-12,14-diamine.

Molecular Properties

Compound Name(6R,12Z)-23-fluoro-3,6,11,11-tetramethyl-6-(3-methylphenyl)-25-oxa-3,4,14,20,29,31-hexazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),4,12,16,18,21,23,26(30),27-decaene-12,14-diamine
PubChem CID171078800
Molecular FormulaC35H41FN8O
Molecular Weight608.77 g/mol
Exact Mass608.34
IUPAC Name(6R,12Z)-23-fluoro-3,6,11,11-tetramethyl-6-(3-methylphenyl)-25-oxa-3,4,14,20,29,31-hexazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),4,12,16,18,21,23,26(30),27-decaene-12,14-diamine
SMILESCc1cccc([C@@]2(C)CCCCC(C)(C)/C(N)=C/N(N)Cc3c(c(F)cc4[nH]ccc34)Oc3ccnc(c3)-c3nc2nn3C)c1
InChIInChI=1S/C35H41FN8O/c1-22-9-8-10-23(17-22)35(4)14-7-6-13-34(2,3)30(37)21-44(38)20-26-25-12-16-39-28(25)19-27(36)31(26)45-24-11-15-40-29(18-24)32-41-33(35)42-43(32)5/h8-12,15-19,21,39H,6-7,13-14,20,37-38H2,1-5H3/b30-21-/t35-/m1/s1
InChIKeyBNKXHEKTNYOBLM-UVITXYPNSA-N
XLogP6.98
TPSA123.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.77
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6R,12Z)-23-fluoro-3,6,11,11-tetramethyl-6-(3-methylphenyl)-25-oxa-3,4,14,20,29,31-hexazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),4,12,16,18,21,23,26(30),27-decaene-12,14-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,12Z)-23-fluoro-3,6,11,11-tetramethyl-6-(3-methylphenyl)-25-oxa-3,4,14,20,29,31-hexazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),4,12,16,18,21,23,26(30),27-decaene-12,14-diamine?
The IUPAC name of (6R,12Z)-23-fluoro-3,6,11,11-tetramethyl-6-(3-methylphenyl)-25-oxa-3,4,14,20,29,31-hexazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),4,12,16,18,21,23,26(30),27-decaene-12,14-diamine (CID 171078800) is (6R,12Z)-23-fluoro-3,6,11,11-tetramethyl-6-(3-methylphenyl)-25-oxa-3,4,14,20,29,31-hexazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),4,12,16,18,21,23,26(30),27-decaene-12,14-diamine.
What is the SMILES notation for (6R,12Z)-23-fluoro-3,6,11,11-tetramethyl-6-(3-methylphenyl)-25-oxa-3,4,14,20,29,31-hexazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),4,12,16,18,21,23,26(30),27-decaene-12,14-diamine?
The canonical SMILES for (6R,12Z)-23-fluoro-3,6,11,11-tetramethyl-6-(3-methylphenyl)-25-oxa-3,4,14,20,29,31-hexazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),4,12,16,18,21,23,26(30),27-decaene-12,14-diamine is Cc1cccc([C@@]2(C)CCCCC(C)(C)/C(N)=C/N(N)Cc3c(c(F)cc4[nH]ccc34)Oc3ccnc(c3)-c3nc2nn3C)c1.
What is the InChIKey of (6R,12Z)-23-fluoro-3,6,11,11-tetramethyl-6-(3-methylphenyl)-25-oxa-3,4,14,20,29,31-hexazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),4,12,16,18,21,23,26(30),27-decaene-12,14-diamine?
The InChIKey is BNKXHEKTNYOBLM-UVITXYPNSA-N. The full InChI is InChI=1S/C35H41FN8O/c1-22-9-8-10-23(17-22)35(4)14-7-6-13-34(2,3)30(37)21-44(38)20-26-25-12-16-39-28(25)19-27(36)31(26)45-24-11-15-40-29(18-24)32-41-33(35)42-43(32)5/h8-12,15-19,21,39H,6-7,13-14,20,37-38H2,1-5H3/b30-21-/t35-/m1/s1.
What are the key properties of (6R,12Z)-23-fluoro-3,6,11,11-tetramethyl-6-(3-methylphenyl)-25-oxa-3,4,14,20,29,31-hexazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),4,12,16,18,21,23,26(30),27-decaene-12,14-diamine?
(6R,12Z)-23-fluoro-3,6,11,11-tetramethyl-6-(3-methylphenyl)-25-oxa-3,4,14,20,29,31-hexazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),4,12,16,18,21,23,26(30),27-decaene-12,14-diamine has a molecular weight of 608.77 g/mol, XLogP of 6.98, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,12Z)-23-fluoro-3,6,11,11-tetramethyl-6-(3-methylphenyl)-25-oxa-3,4,14,20,29,31-hexazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2(31),4,12,16,18,21,23,26(30),27-decaene-12,14-diamine is sourced from PubChem (CID 171078800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).