3-[3-[(6R,12Z)-12,14-diamino-23-fluoro-3,6,11,11-tetramethyl-25-oxo-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-decaen-6-yl]cyclohexa-2,4-dien-1-yl]propanal

C38H45FN8O2 — CID 171078964

IUPAC3-[3-[(6R,12Z)-12,14-diamino-23-fluoro-3,6,11,11-tetramethyl-25-oxo-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-decaen-6-yl]cyclohexa-2,4-dien-1-yl]propanal
SMILESCn1nc2nc1-c1cc(ccn1)C(=O)c1c(F)cc3[nH]ccc3c1CN(N)/C=C(\N)C(C)(C)CCCC[C@]2(C)C1=CC(CCC=O)CC=C1
InChIInChI=1S/C38H45FN8O2/c1-37(2)14-5-6-15-38(3,26-11-7-9-24(19-26)10-8-18-48)36-44-35(46(4)45-36)31-20-25(12-16-43-31)34(49)33-28(22-47(41)23-32(37)40)27-13-17-42-30(27)21-29(33)39/h7,11-13,16-21,23-24,42H,5-6,8-10,14-15,22,40-41H2,1-4H3/b32-23-/t24?,38-/m1/s1
InChIKeyYQUZUCVBUFYBTL-IGNTUFGTSA-N
MW664.83 g/mol
LogP6.54
Rot. Bonds4

About 3-[3-[(6R,12Z)-12,14-diamino-23-fluoro-3,6,11,11-tetramethyl-25-oxo-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-decaen-6-yl]cyclohexa-2,4-dien-1-yl]propanal

3-[3-[(6R,12Z)-12,14-diamino-23-fluoro-3,6,11,11-tetramethyl-25-oxo-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-decaen-6-yl]cyclohexa-2,4-dien-1-yl]propanal (PubChem CID 171078964) has the molecular formula C38H45FN8O2 and a molecular weight of 664.83 g/mol. Its IUPAC name is 3-[3-[(6R,12Z)-12,14-diamino-23-fluoro-3,6,11,11-tetramethyl-25-oxo-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-decaen-6-yl]cyclohexa-2,4-dien-1-yl]propanal.

Molecular Properties

Compound Name3-[3-[(6R,12Z)-12,14-diamino-23-fluoro-3,6,11,11-tetramethyl-25-oxo-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-decaen-6-yl]cyclohexa-2,4-dien-1-yl]propanal
PubChem CID171078964
Molecular FormulaC38H45FN8O2
Molecular Weight664.83 g/mol
Exact Mass664.36
IUPAC Name3-[3-[(6R,12Z)-12,14-diamino-23-fluoro-3,6,11,11-tetramethyl-25-oxo-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-decaen-6-yl]cyclohexa-2,4-dien-1-yl]propanal
SMILESCn1nc2nc1-c1cc(ccn1)C(=O)c1c(F)cc3[nH]ccc3c1CN(N)/C=C(\N)C(C)(C)CCCC[C@]2(C)C1=CC(CCC=O)CC=C1
InChIInChI=1S/C38H45FN8O2/c1-37(2)14-5-6-15-38(3,26-11-7-9-24(19-26)10-8-18-48)36-44-35(46(4)45-36)31-20-25(12-16-43-31)34(49)33-28(22-47(41)23-32(37)40)27-13-17-42-30(27)21-29(33)39/h7,11-13,16-21,23-24,42H,5-6,8-10,14-15,22,40-41H2,1-4H3/b32-23-/t24?,38-/m1/s1
InChIKeyYQUZUCVBUFYBTL-IGNTUFGTSA-N
XLogP6.54
TPSA148.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.83
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[3-[(6R,12Z)-12,14-diamino-23-fluoro-3,6,11,11-tetramethyl-25-oxo-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-decaen-6-yl]cyclohexa-2,4-dien-1-yl]propanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(6R,12Z)-12,14-diamino-23-fluoro-3,6,11,11-tetramethyl-25-oxo-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-decaen-6-yl]cyclohexa-2,4-dien-1-yl]propanal?
The IUPAC name of 3-[3-[(6R,12Z)-12,14-diamino-23-fluoro-3,6,11,11-tetramethyl-25-oxo-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-decaen-6-yl]cyclohexa-2,4-dien-1-yl]propanal (CID 171078964) is 3-[3-[(6R,12Z)-12,14-diamino-23-fluoro-3,6,11,11-tetramethyl-25-oxo-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-decaen-6-yl]cyclohexa-2,4-dien-1-yl]propanal.
What is the SMILES notation for 3-[3-[(6R,12Z)-12,14-diamino-23-fluoro-3,6,11,11-tetramethyl-25-oxo-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-decaen-6-yl]cyclohexa-2,4-dien-1-yl]propanal?
The canonical SMILES for 3-[3-[(6R,12Z)-12,14-diamino-23-fluoro-3,6,11,11-tetramethyl-25-oxo-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-decaen-6-yl]cyclohexa-2,4-dien-1-yl]propanal is Cn1nc2nc1-c1cc(ccn1)C(=O)c1c(F)cc3[nH]ccc3c1CN(N)/C=C(\N)C(C)(C)CCCC[C@]2(C)C1=CC(CCC=O)CC=C1.
What is the InChIKey of 3-[3-[(6R,12Z)-12,14-diamino-23-fluoro-3,6,11,11-tetramethyl-25-oxo-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-decaen-6-yl]cyclohexa-2,4-dien-1-yl]propanal?
The InChIKey is YQUZUCVBUFYBTL-IGNTUFGTSA-N. The full InChI is InChI=1S/C38H45FN8O2/c1-37(2)14-5-6-15-38(3,26-11-7-9-24(19-26)10-8-18-48)36-44-35(46(4)45-36)31-20-25(12-16-43-31)34(49)33-28(22-47(41)23-32(37)40)27-13-17-42-30(27)21-29(33)39/h7,11-13,16-21,23-24,42H,5-6,8-10,14-15,22,40-41H2,1-4H3/b32-23-/t24?,38-/m1/s1.
What are the key properties of 3-[3-[(6R,12Z)-12,14-diamino-23-fluoro-3,6,11,11-tetramethyl-25-oxo-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-decaen-6-yl]cyclohexa-2,4-dien-1-yl]propanal?
3-[3-[(6R,12Z)-12,14-diamino-23-fluoro-3,6,11,11-tetramethyl-25-oxo-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-decaen-6-yl]cyclohexa-2,4-dien-1-yl]propanal has a molecular weight of 664.83 g/mol, XLogP of 6.54, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(6R,12Z)-12,14-diamino-23-fluoro-3,6,11,11-tetramethyl-25-oxo-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-decaen-6-yl]cyclohexa-2,4-dien-1-yl]propanal is sourced from PubChem (CID 171078964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).