7-[4-[(5R,6R,9R,13S)-7-[[1-[(3-chloro-4-fluorophenyl)methyl]indol-4-yl]methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoylamino]-N-hydroxyheptanamide

C38H51ClFN5O3 — CID 169494303

IUPAC7-[4-[(5R,6R,9R,13S)-7-[[1-[(3-chloro-4-fluorophenyl)methyl]indol-4-yl]methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoylamino]-N-hydroxyheptanamide
SMILESO=C(CCCCCCNC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1cccc4c1ccn4Cc1ccc(F)c(Cl)c1)[C@@H]23)NO
InChIInChI=1S/C38H51ClFN5O3/c39-32-23-27(16-17-33(32)40)24-44-22-18-30-28(9-5-12-34(30)44)25-45-26-29-10-7-20-43-21-8-11-31(38(29)43)35(45)13-6-15-36(46)41-19-4-2-1-3-14-37(47)42-48/h5,9,12,16-18,22-23,29,31,35,38,48H,1-4,6-8,10-11,13-15,19-21,24-26H2,(H,41,46)(H,42,47)/t29-,31-,35-,38+/m1/s1
InChIKeySPYVKJNCMAXFGV-SZXUJUKMSA-N
MW680.31 g/mol
LogP6.90
Rot. Bonds15

About 7-[4-[(5R,6R,9R,13S)-7-[[1-[(3-chloro-4-fluorophenyl)methyl]indol-4-yl]methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoylamino]-N-hydroxyheptanamide

7-[4-[(5R,6R,9R,13S)-7-[[1-[(3-chloro-4-fluorophenyl)methyl]indol-4-yl]methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoylamino]-N-hydroxyheptanamide (PubChem CID 169494303) has the molecular formula C38H51ClFN5O3 and a molecular weight of 680.31 g/mol. Its IUPAC name is 7-[4-[(5R,6R,9R,13S)-7-[[1-[(3-chloro-4-fluorophenyl)methyl]indol-4-yl]methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoylamino]-N-hydroxyheptanamide.

Molecular Properties

Compound Name7-[4-[(5R,6R,9R,13S)-7-[[1-[(3-chloro-4-fluorophenyl)methyl]indol-4-yl]methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoylamino]-N-hydroxyheptanamide
PubChem CID169494303
Molecular FormulaC38H51ClFN5O3
Molecular Weight680.31 g/mol
Exact Mass679.37
IUPAC Name7-[4-[(5R,6R,9R,13S)-7-[[1-[(3-chloro-4-fluorophenyl)methyl]indol-4-yl]methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoylamino]-N-hydroxyheptanamide
SMILESO=C(CCCCCCNC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1cccc4c1ccn4Cc1ccc(F)c(Cl)c1)[C@@H]23)NO
InChIInChI=1S/C38H51ClFN5O3/c39-32-23-27(16-17-33(32)40)24-44-22-18-30-28(9-5-12-34(30)44)25-45-26-29-10-7-20-43-21-8-11-31(38(29)43)35(45)13-6-15-36(46)41-19-4-2-1-3-14-37(47)42-48/h5,9,12,16-18,22-23,29,31,35,38,48H,1-4,6-8,10-11,13-15,19-21,24-26H2,(H,41,46)(H,42,47)/t29-,31-,35-,38+/m1/s1
InChIKeySPYVKJNCMAXFGV-SZXUJUKMSA-N
XLogP6.90
TPSA89.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.31
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(5R,6R,9R,13S)-7-[[1-[(3-chloro-4-fluorophenyl)methyl]indol-4-yl]methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoylamino]-N-hydroxyheptanamide?
The IUPAC name of 7-[4-[(5R,6R,9R,13S)-7-[[1-[(3-chloro-4-fluorophenyl)methyl]indol-4-yl]methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoylamino]-N-hydroxyheptanamide (CID 169494303) is 7-[4-[(5R,6R,9R,13S)-7-[[1-[(3-chloro-4-fluorophenyl)methyl]indol-4-yl]methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoylamino]-N-hydroxyheptanamide.
What is the SMILES notation for 7-[4-[(5R,6R,9R,13S)-7-[[1-[(3-chloro-4-fluorophenyl)methyl]indol-4-yl]methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoylamino]-N-hydroxyheptanamide?
The canonical SMILES for 7-[4-[(5R,6R,9R,13S)-7-[[1-[(3-chloro-4-fluorophenyl)methyl]indol-4-yl]methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoylamino]-N-hydroxyheptanamide is O=C(CCCCCCNC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1cccc4c1ccn4Cc1ccc(F)c(Cl)c1)[C@@H]23)NO.
What is the InChIKey of 7-[4-[(5R,6R,9R,13S)-7-[[1-[(3-chloro-4-fluorophenyl)methyl]indol-4-yl]methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoylamino]-N-hydroxyheptanamide?
The InChIKey is SPYVKJNCMAXFGV-SZXUJUKMSA-N. The full InChI is InChI=1S/C38H51ClFN5O3/c39-32-23-27(16-17-33(32)40)24-44-22-18-30-28(9-5-12-34(30)44)25-45-26-29-10-7-20-43-21-8-11-31(38(29)43)35(45)13-6-15-36(46)41-19-4-2-1-3-14-37(47)42-48/h5,9,12,16-18,22-23,29,31,35,38,48H,1-4,6-8,10-11,13-15,19-21,24-26H2,(H,41,46)(H,42,47)/t29-,31-,35-,38+/m1/s1.
What are the key properties of 7-[4-[(5R,6R,9R,13S)-7-[[1-[(3-chloro-4-fluorophenyl)methyl]indol-4-yl]methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoylamino]-N-hydroxyheptanamide?
7-[4-[(5R,6R,9R,13S)-7-[[1-[(3-chloro-4-fluorophenyl)methyl]indol-4-yl]methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoylamino]-N-hydroxyheptanamide has a molecular weight of 680.31 g/mol, XLogP of 6.90, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(5R,6R,9R,13S)-7-[[1-[(3-chloro-4-fluorophenyl)methyl]indol-4-yl]methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoylamino]-N-hydroxyheptanamide is sourced from PubChem (CID 169494303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).