tert-butyl N-[[(20Z)-8-chloro-11-fluoro-21-methyl-20-[(2-methylpropan-2-yl)oxy]-28-oxa-16,19-diazapentacyclo[21.2.2.12,5.04,9.010,15]octacosa-1(26),4,6,8,10(15),11,13,20,23(27),24-decaen-2-yl]methyl]carbamate

C36H43ClFN3O4 — CID 156855894

IUPACtert-butyl N-[[(20Z)-8-chloro-11-fluoro-21-methyl-20-[(2-methylpropan-2-yl)oxy]-28-oxa-16,19-diazapentacyclo[21.2.2.12,5.04,9.010,15]octacosa-1(26),4,6,8,10(15),11,13,20,23(27),24-decaen-2-yl]methyl]carbamate
SMILESC/C1=C(\OC(C)(C)C)NCCNc2cccc(F)c2-c2c(Cl)ccc3c2CC(CNC(=O)OC(C)(C)C)(O3)c2ccc(cc2)C1
InChIInChI=1S/C36H43ClFN3O4/c1-22-19-23-11-13-24(14-12-23)36(21-41-33(42)45-35(5,6)7)20-25-29(43-36)16-15-26(37)30(25)31-27(38)9-8-10-28(31)39-17-18-40-32(22)44-34(2,3)4/h8-16,39-40H,17-21H2,1-7H3,(H,41,42)/b32-22+
InChIKeyHOPAEFKKCRAFAK-WEMUVCOSSA-N
MW636.21 g/mol
LogP8.11
Rot. Bonds3

About tert-butyl N-[[(20Z)-8-chloro-11-fluoro-21-methyl-20-[(2-methylpropan-2-yl)oxy]-28-oxa-16,19-diazapentacyclo[21.2.2.12,5.04,9.010,15]octacosa-1(26),4,6,8,10(15),11,13,20,23(27),24-decaen-2-yl]methyl]carbamate

tert-butyl N-[[(20Z)-8-chloro-11-fluoro-21-methyl-20-[(2-methylpropan-2-yl)oxy]-28-oxa-16,19-diazapentacyclo[21.2.2.12,5.04,9.010,15]octacosa-1(26),4,6,8,10(15),11,13,20,23(27),24-decaen-2-yl]methyl]carbamate (PubChem CID 156855894) has the molecular formula C36H43ClFN3O4 and a molecular weight of 636.21 g/mol. Its IUPAC name is tert-butyl N-[[(20Z)-8-chloro-11-fluoro-21-methyl-20-[(2-methylpropan-2-yl)oxy]-28-oxa-16,19-diazapentacyclo[21.2.2.12,5.04,9.010,15]octacosa-1(26),4,6,8,10(15),11,13,20,23(27),24-decaen-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(20Z)-8-chloro-11-fluoro-21-methyl-20-[(2-methylpropan-2-yl)oxy]-28-oxa-16,19-diazapentacyclo[21.2.2.12,5.04,9.010,15]octacosa-1(26),4,6,8,10(15),11,13,20,23(27),24-decaen-2-yl]methyl]carbamate
PubChem CID156855894
Molecular FormulaC36H43ClFN3O4
Molecular Weight636.21 g/mol
Exact Mass635.29
IUPAC Nametert-butyl N-[[(20Z)-8-chloro-11-fluoro-21-methyl-20-[(2-methylpropan-2-yl)oxy]-28-oxa-16,19-diazapentacyclo[21.2.2.12,5.04,9.010,15]octacosa-1(26),4,6,8,10(15),11,13,20,23(27),24-decaen-2-yl]methyl]carbamate
SMILESC/C1=C(\OC(C)(C)C)NCCNc2cccc(F)c2-c2c(Cl)ccc3c2CC(CNC(=O)OC(C)(C)C)(O3)c2ccc(cc2)C1
InChIInChI=1S/C36H43ClFN3O4/c1-22-19-23-11-13-24(14-12-23)36(21-41-33(42)45-35(5,6)7)20-25-29(43-36)16-15-26(37)30(25)31-27(38)9-8-10-28(31)39-17-18-40-32(22)44-34(2,3)4/h8-16,39-40H,17-21H2,1-7H3,(H,41,42)/b32-22+
InChIKeyHOPAEFKKCRAFAK-WEMUVCOSSA-N
XLogP8.11
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.21
LogP ≤ 58.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[(20Z)-8-chloro-11-fluoro-21-methyl-20-[(2-methylpropan-2-yl)oxy]-28-oxa-16,19-diazapentacyclo[21.2.2.12,5.04,9.010,15]octacosa-1(26),4,6,8,10(15),11,13,20,23(27),24-decaen-2-yl]methyl]carbamate with MolForge

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Related Compounds

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tert-butyl N-[2-[2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethyl]carbamate
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tert-butyl N-[[4-[6-carbamoyl-2-fluoro-3-(methylamino)phenyl]-5-chloro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
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tert-butyl N-[[5-chloro-4-(2-cyano-6-fluorophenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
CID 168860407
2-[(2S)-5-chloro-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzoic acid
CID 172515680
[(2S)-5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-2-phenyl-3H-1-benzofuran-2-yl]methylcarbamic acid
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tert-butyl N-[(7-bromo-6-chloro-2-phenyl-3H-1-benzofuran-2-yl)methyl]carbamate
CID 156856184
2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(methylamino)benzamide
CID 156855666
tert-butyl N-(6-aminohexyl)carbamate;tert-butyl N-[6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]hexyl]carbamate;hydrochloride
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2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-chlorobenzamide;2,2,2-trifluoroacetic acid
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tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(20Z)-8-chloro-11-fluoro-21-methyl-20-[(2-methylpropan-2-yl)oxy]-28-oxa-16,19-diazapentacyclo[21.2.2.12,5.04,9.010,15]octacosa-1(26),4,6,8,10(15),11,13,20,23(27),24-decaen-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(20Z)-8-chloro-11-fluoro-21-methyl-20-[(2-methylpropan-2-yl)oxy]-28-oxa-16,19-diazapentacyclo[21.2.2.12,5.04,9.010,15]octacosa-1(26),4,6,8,10(15),11,13,20,23(27),24-decaen-2-yl]methyl]carbamate (CID 156855894) is tert-butyl N-[[(20Z)-8-chloro-11-fluoro-21-methyl-20-[(2-methylpropan-2-yl)oxy]-28-oxa-16,19-diazapentacyclo[21.2.2.12,5.04,9.010,15]octacosa-1(26),4,6,8,10(15),11,13,20,23(27),24-decaen-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(20Z)-8-chloro-11-fluoro-21-methyl-20-[(2-methylpropan-2-yl)oxy]-28-oxa-16,19-diazapentacyclo[21.2.2.12,5.04,9.010,15]octacosa-1(26),4,6,8,10(15),11,13,20,23(27),24-decaen-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(20Z)-8-chloro-11-fluoro-21-methyl-20-[(2-methylpropan-2-yl)oxy]-28-oxa-16,19-diazapentacyclo[21.2.2.12,5.04,9.010,15]octacosa-1(26),4,6,8,10(15),11,13,20,23(27),24-decaen-2-yl]methyl]carbamate is C/C1=C(\OC(C)(C)C)NCCNc2cccc(F)c2-c2c(Cl)ccc3c2CC(CNC(=O)OC(C)(C)C)(O3)c2ccc(cc2)C1.
What is the InChIKey of tert-butyl N-[[(20Z)-8-chloro-11-fluoro-21-methyl-20-[(2-methylpropan-2-yl)oxy]-28-oxa-16,19-diazapentacyclo[21.2.2.12,5.04,9.010,15]octacosa-1(26),4,6,8,10(15),11,13,20,23(27),24-decaen-2-yl]methyl]carbamate?
The InChIKey is HOPAEFKKCRAFAK-WEMUVCOSSA-N. The full InChI is InChI=1S/C36H43ClFN3O4/c1-22-19-23-11-13-24(14-12-23)36(21-41-33(42)45-35(5,6)7)20-25-29(43-36)16-15-26(37)30(25)31-27(38)9-8-10-28(31)39-17-18-40-32(22)44-34(2,3)4/h8-16,39-40H,17-21H2,1-7H3,(H,41,42)/b32-22+.
What are the key properties of tert-butyl N-[[(20Z)-8-chloro-11-fluoro-21-methyl-20-[(2-methylpropan-2-yl)oxy]-28-oxa-16,19-diazapentacyclo[21.2.2.12,5.04,9.010,15]octacosa-1(26),4,6,8,10(15),11,13,20,23(27),24-decaen-2-yl]methyl]carbamate?
tert-butyl N-[[(20Z)-8-chloro-11-fluoro-21-methyl-20-[(2-methylpropan-2-yl)oxy]-28-oxa-16,19-diazapentacyclo[21.2.2.12,5.04,9.010,15]octacosa-1(26),4,6,8,10(15),11,13,20,23(27),24-decaen-2-yl]methyl]carbamate has a molecular weight of 636.21 g/mol, XLogP of 8.11, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(20Z)-8-chloro-11-fluoro-21-methyl-20-[(2-methylpropan-2-yl)oxy]-28-oxa-16,19-diazapentacyclo[21.2.2.12,5.04,9.010,15]octacosa-1(26),4,6,8,10(15),11,13,20,23(27),24-decaen-2-yl]methyl]carbamate is sourced from PubChem (CID 156855894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).