N-[4-[2-fluoro-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]cyclohexa-1,3-dien-5-yn-1-yl]-N'-hydroxy-3,3,5,5-tetramethylheptanediamide

C38H37FN6O5 — CID 123471924

IUPACN-[4-[2-fluoro-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]cyclohexa-1,3-dien-5-yn-1-yl]-N'-hydroxy-3,3,5,5-tetramethylheptanediamide
SMILESCC(C)(CC(=O)NO)CC(C)(C)CC(=O)Nc1c#cc(C(F)(C(=O)Nc2cccc3cccnc23)C(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C38H37FN6O5/c1-36(2,23-37(3,4)22-31(47)45-50)21-30(46)42-27-17-15-26(16-18-27)38(39,34(48)43-28-13-5-9-24-11-7-19-40-32(24)28)35(49)44-29-14-6-10-25-12-8-20-41-33(25)29/h5-15,17,19-20,50H,21-23H2,1-4H3,(H,42,46)(H,43,48)(H,44,49)(H,45,47)
InChIKeyQHJBUDQTCJWASV-UHFFFAOYSA-N
MW676.75 g/mol
LogP6.49
Rot. Bonds12

About N-[4-[2-fluoro-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]cyclohexa-1,3-dien-5-yn-1-yl]-N'-hydroxy-3,3,5,5-tetramethylheptanediamide

N-[4-[2-fluoro-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]cyclohexa-1,3-dien-5-yn-1-yl]-N'-hydroxy-3,3,5,5-tetramethylheptanediamide (PubChem CID 123471924) has the molecular formula C38H37FN6O5 and a molecular weight of 676.75 g/mol. Its IUPAC name is N-[4-[2-fluoro-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]cyclohexa-1,3-dien-5-yn-1-yl]-N'-hydroxy-3,3,5,5-tetramethylheptanediamide.

Molecular Properties

Compound NameN-[4-[2-fluoro-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]cyclohexa-1,3-dien-5-yn-1-yl]-N'-hydroxy-3,3,5,5-tetramethylheptanediamide
PubChem CID123471924
Molecular FormulaC38H37FN6O5
Molecular Weight676.75 g/mol
Exact Mass676.28
IUPAC NameN-[4-[2-fluoro-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]cyclohexa-1,3-dien-5-yn-1-yl]-N'-hydroxy-3,3,5,5-tetramethylheptanediamide
SMILESCC(C)(CC(=O)NO)CC(C)(C)CC(=O)Nc1c#cc(C(F)(C(=O)Nc2cccc3cccnc23)C(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C38H37FN6O5/c1-36(2,23-37(3,4)22-31(47)45-50)21-30(46)42-27-17-15-26(16-18-27)38(39,34(48)43-28-13-5-9-24-11-7-19-40-32(24)28)35(49)44-29-14-6-10-25-12-8-20-41-33(25)29/h5-15,17,19-20,50H,21-23H2,1-4H3,(H,42,46)(H,43,48)(H,44,49)(H,45,47)
InChIKeyQHJBUDQTCJWASV-UHFFFAOYSA-N
XLogP6.49
TPSA162.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.75
LogP ≤ 56.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-[2-fluoro-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]cyclohexa-1,3-dien-5-yn-1-yl]-N'-hydroxy-3,3,5,5-tetramethylheptanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-fluoro-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]cyclohexa-1,3-dien-5-yn-1-yl]-N'-hydroxy-3,3,5,5-tetramethylheptanediamide?
The IUPAC name of N-[4-[2-fluoro-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]cyclohexa-1,3-dien-5-yn-1-yl]-N'-hydroxy-3,3,5,5-tetramethylheptanediamide (CID 123471924) is N-[4-[2-fluoro-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]cyclohexa-1,3-dien-5-yn-1-yl]-N'-hydroxy-3,3,5,5-tetramethylheptanediamide.
What is the SMILES notation for N-[4-[2-fluoro-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]cyclohexa-1,3-dien-5-yn-1-yl]-N'-hydroxy-3,3,5,5-tetramethylheptanediamide?
The canonical SMILES for N-[4-[2-fluoro-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]cyclohexa-1,3-dien-5-yn-1-yl]-N'-hydroxy-3,3,5,5-tetramethylheptanediamide is CC(C)(CC(=O)NO)CC(C)(C)CC(=O)Nc1c#cc(C(F)(C(=O)Nc2cccc3cccnc23)C(=O)Nc2cccc3cccnc23)cc1.
What is the InChIKey of N-[4-[2-fluoro-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]cyclohexa-1,3-dien-5-yn-1-yl]-N'-hydroxy-3,3,5,5-tetramethylheptanediamide?
The InChIKey is QHJBUDQTCJWASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37FN6O5/c1-36(2,23-37(3,4)22-31(47)45-50)21-30(46)42-27-17-15-26(16-18-27)38(39,34(48)43-28-13-5-9-24-11-7-19-40-32(24)28)35(49)44-29-14-6-10-25-12-8-20-41-33(25)29/h5-15,17,19-20,50H,21-23H2,1-4H3,(H,42,46)(H,43,48)(H,44,49)(H,45,47).
What are the key properties of N-[4-[2-fluoro-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]cyclohexa-1,3-dien-5-yn-1-yl]-N'-hydroxy-3,3,5,5-tetramethylheptanediamide?
N-[4-[2-fluoro-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]cyclohexa-1,3-dien-5-yn-1-yl]-N'-hydroxy-3,3,5,5-tetramethylheptanediamide has a molecular weight of 676.75 g/mol, XLogP of 6.49, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-fluoro-1,3-dioxo-1,3-bis(quinolin-8-ylamino)propan-2-yl]cyclohexa-1,3-dien-5-yn-1-yl]-N'-hydroxy-3,3,5,5-tetramethylheptanediamide is sourced from PubChem (CID 123471924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).