[(2R,4S,15S,26S)-11-[[(3S)-1-butylpyrrolidin-3-yl]amino]-13-fluoro-26-methyl-1,17-diazaheptacyclo[13.11.0.02,7.05,8.09,14.016,24.018,23]hexacosa-9(14),10,12,16(24),18,20,22-heptaen-4-yl]methanol

C34H43FN4O — CID 167141640

IUPAC[(2R,4S,15S,26S)-11-[[(3S)-1-butylpyrrolidin-3-yl]amino]-13-fluoro-26-methyl-1,17-diazaheptacyclo[13.11.0.02,7.05,8.09,14.016,24.018,23]hexacosa-9(14),10,12,16(24),18,20,22-heptaen-4-yl]methanol
SMILESCCCCN1CC[C@H](Nc2cc(F)c3c(c2)C2C4CC2[C@@H](C[C@@H]4CO)N2[C@@H]3c3[nH]c4ccccc4c3C[C@@H]2C)C1
InChIInChI=1S/C34H43FN4O/c1-3-4-10-38-11-9-21(17-38)36-22-14-27-31-24-16-26(31)30(13-20(24)18-40)39-19(2)12-25-23-7-5-6-8-29(23)37-33(25)34(39)32(27)28(35)15-22/h5-8,14-15,19-21,24,26,30-31,34,36-37,40H,3-4,9-13,16-18H2,1-2H3/t19-,20+,21-,24?,26?,30+,31?,34-/m0/s1
InChIKeyFCZDGTRRKSHOJI-POKRHBPLSA-N
MW542.74 g/mol
LogP6.04
Rot. Bonds6

About [(2R,4S,15S,26S)-11-[[(3S)-1-butylpyrrolidin-3-yl]amino]-13-fluoro-26-methyl-1,17-diazaheptacyclo[13.11.0.02,7.05,8.09,14.016,24.018,23]hexacosa-9(14),10,12,16(24),18,20,22-heptaen-4-yl]methanol

[(2R,4S,15S,26S)-11-[[(3S)-1-butylpyrrolidin-3-yl]amino]-13-fluoro-26-methyl-1,17-diazaheptacyclo[13.11.0.02,7.05,8.09,14.016,24.018,23]hexacosa-9(14),10,12,16(24),18,20,22-heptaen-4-yl]methanol (PubChem CID 167141640) has the molecular formula C34H43FN4O and a molecular weight of 542.74 g/mol. Its IUPAC name is [(2R,4S,15S,26S)-11-[[(3S)-1-butylpyrrolidin-3-yl]amino]-13-fluoro-26-methyl-1,17-diazaheptacyclo[13.11.0.02,7.05,8.09,14.016,24.018,23]hexacosa-9(14),10,12,16(24),18,20,22-heptaen-4-yl]methanol.

Molecular Properties

Compound Name[(2R,4S,15S,26S)-11-[[(3S)-1-butylpyrrolidin-3-yl]amino]-13-fluoro-26-methyl-1,17-diazaheptacyclo[13.11.0.02,7.05,8.09,14.016,24.018,23]hexacosa-9(14),10,12,16(24),18,20,22-heptaen-4-yl]methanol
PubChem CID167141640
Molecular FormulaC34H43FN4O
Molecular Weight542.74 g/mol
Exact Mass542.34
IUPAC Name[(2R,4S,15S,26S)-11-[[(3S)-1-butylpyrrolidin-3-yl]amino]-13-fluoro-26-methyl-1,17-diazaheptacyclo[13.11.0.02,7.05,8.09,14.016,24.018,23]hexacosa-9(14),10,12,16(24),18,20,22-heptaen-4-yl]methanol
SMILESCCCCN1CC[C@H](Nc2cc(F)c3c(c2)C2C4CC2[C@@H](C[C@@H]4CO)N2[C@@H]3c3[nH]c4ccccc4c3C[C@@H]2C)C1
InChIInChI=1S/C34H43FN4O/c1-3-4-10-38-11-9-21(17-38)36-22-14-27-31-24-16-26(31)30(13-20(24)18-40)39-19(2)12-25-23-7-5-6-8-29(23)37-33(25)34(39)32(27)28(35)15-22/h5-8,14-15,19-21,24,26,30-31,34,36-37,40H,3-4,9-13,16-18H2,1-2H3/t19-,20+,21-,24?,26?,30+,31?,34-/m0/s1
InChIKeyFCZDGTRRKSHOJI-POKRHBPLSA-N
XLogP6.04
TPSA54.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.74
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze [(2R,4S,15S,26S)-11-[[(3S)-1-butylpyrrolidin-3-yl]amino]-13-fluoro-26-methyl-1,17-diazaheptacyclo[13.11.0.02,7.05,8.09,14.016,24.018,23]hexacosa-9(14),10,12,16(24),18,20,22-heptaen-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,15S,26S)-11-[[(3S)-1-butylpyrrolidin-3-yl]amino]-13-fluoro-26-methyl-1,17-diazaheptacyclo[13.11.0.02,7.05,8.09,14.016,24.018,23]hexacosa-9(14),10,12,16(24),18,20,22-heptaen-4-yl]methanol?
The IUPAC name of [(2R,4S,15S,26S)-11-[[(3S)-1-butylpyrrolidin-3-yl]amino]-13-fluoro-26-methyl-1,17-diazaheptacyclo[13.11.0.02,7.05,8.09,14.016,24.018,23]hexacosa-9(14),10,12,16(24),18,20,22-heptaen-4-yl]methanol (CID 167141640) is [(2R,4S,15S,26S)-11-[[(3S)-1-butylpyrrolidin-3-yl]amino]-13-fluoro-26-methyl-1,17-diazaheptacyclo[13.11.0.02,7.05,8.09,14.016,24.018,23]hexacosa-9(14),10,12,16(24),18,20,22-heptaen-4-yl]methanol.
What is the SMILES notation for [(2R,4S,15S,26S)-11-[[(3S)-1-butylpyrrolidin-3-yl]amino]-13-fluoro-26-methyl-1,17-diazaheptacyclo[13.11.0.02,7.05,8.09,14.016,24.018,23]hexacosa-9(14),10,12,16(24),18,20,22-heptaen-4-yl]methanol?
The canonical SMILES for [(2R,4S,15S,26S)-11-[[(3S)-1-butylpyrrolidin-3-yl]amino]-13-fluoro-26-methyl-1,17-diazaheptacyclo[13.11.0.02,7.05,8.09,14.016,24.018,23]hexacosa-9(14),10,12,16(24),18,20,22-heptaen-4-yl]methanol is CCCCN1CC[C@H](Nc2cc(F)c3c(c2)C2C4CC2[C@@H](C[C@@H]4CO)N2[C@@H]3c3[nH]c4ccccc4c3C[C@@H]2C)C1.
What is the InChIKey of [(2R,4S,15S,26S)-11-[[(3S)-1-butylpyrrolidin-3-yl]amino]-13-fluoro-26-methyl-1,17-diazaheptacyclo[13.11.0.02,7.05,8.09,14.016,24.018,23]hexacosa-9(14),10,12,16(24),18,20,22-heptaen-4-yl]methanol?
The InChIKey is FCZDGTRRKSHOJI-POKRHBPLSA-N. The full InChI is InChI=1S/C34H43FN4O/c1-3-4-10-38-11-9-21(17-38)36-22-14-27-31-24-16-26(31)30(13-20(24)18-40)39-19(2)12-25-23-7-5-6-8-29(23)37-33(25)34(39)32(27)28(35)15-22/h5-8,14-15,19-21,24,26,30-31,34,36-37,40H,3-4,9-13,16-18H2,1-2H3/t19-,20+,21-,24?,26?,30+,31?,34-/m0/s1.
What are the key properties of [(2R,4S,15S,26S)-11-[[(3S)-1-butylpyrrolidin-3-yl]amino]-13-fluoro-26-methyl-1,17-diazaheptacyclo[13.11.0.02,7.05,8.09,14.016,24.018,23]hexacosa-9(14),10,12,16(24),18,20,22-heptaen-4-yl]methanol?
[(2R,4S,15S,26S)-11-[[(3S)-1-butylpyrrolidin-3-yl]amino]-13-fluoro-26-methyl-1,17-diazaheptacyclo[13.11.0.02,7.05,8.09,14.016,24.018,23]hexacosa-9(14),10,12,16(24),18,20,22-heptaen-4-yl]methanol has a molecular weight of 542.74 g/mol, XLogP of 6.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,15S,26S)-11-[[(3S)-1-butylpyrrolidin-3-yl]amino]-13-fluoro-26-methyl-1,17-diazaheptacyclo[13.11.0.02,7.05,8.09,14.016,24.018,23]hexacosa-9(14),10,12,16(24),18,20,22-heptaen-4-yl]methanol is sourced from PubChem (CID 167141640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).