N-benzyl-3-[2-[2-fluoro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide

C46H57FN6O7S — CID 50912816

IUPACN-benzyl-3-[2-[2-fluoro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
SMILESCC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4cccc(CCOCCC(=O)N(CCNCCc5ccc(O)c6c5OCC(=O)N6)Cc5ccccc5)c4F)CC3)C2)cs1
InChIInChI=1S/C46H57FN6O7S/c1-32(2)44-49-37(30-61-44)45(57)53-23-26-60-46(31-53)16-20-51(21-17-46)28-36-10-6-9-34(41(36)47)14-24-58-25-15-40(56)52(27-33-7-4-3-5-8-33)22-19-48-18-13-35-11-12-38(54)42-43(35)59-29-39(55)50-42/h3-12,30,32,48,54H,13-29,31H2,1-2H3,(H,50,55)
InChIKeyLAVQMZBEQNRDTD-UHFFFAOYSA-N
MW857.06 g/mol
LogP5.76
Rot. Bonds18

About N-benzyl-3-[2-[2-fluoro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide

N-benzyl-3-[2-[2-fluoro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide (PubChem CID 50912816) has the molecular formula C46H57FN6O7S and a molecular weight of 857.06 g/mol. Its IUPAC name is N-benzyl-3-[2-[2-fluoro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[2-[2-fluoro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
PubChem CID50912816
Molecular FormulaC46H57FN6O7S
Molecular Weight857.06 g/mol
Exact Mass856.40
IUPAC NameN-benzyl-3-[2-[2-fluoro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
SMILESCC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4cccc(CCOCCC(=O)N(CCNCCc5ccc(O)c6c5OCC(=O)N6)Cc5ccccc5)c4F)CC3)C2)cs1
InChIInChI=1S/C46H57FN6O7S/c1-32(2)44-49-37(30-61-44)45(57)53-23-26-60-46(31-53)16-20-51(21-17-46)28-36-10-6-9-34(41(36)47)14-24-58-25-15-40(56)52(27-33-7-4-3-5-8-33)22-19-48-18-13-35-11-12-38(54)42-43(35)59-29-39(55)50-42/h3-12,30,32,48,54H,13-29,31H2,1-2H3,(H,50,55)
InChIKeyLAVQMZBEQNRDTD-UHFFFAOYSA-N
XLogP5.76
TPSA145.80 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.06
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze N-benzyl-3-[2-[2-fluoro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[2-[2-fluoro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
The IUPAC name of N-benzyl-3-[2-[2-fluoro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide (CID 50912816) is N-benzyl-3-[2-[2-fluoro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide.
What is the SMILES notation for N-benzyl-3-[2-[2-fluoro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
The canonical SMILES for N-benzyl-3-[2-[2-fluoro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide is CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4cccc(CCOCCC(=O)N(CCNCCc5ccc(O)c6c5OCC(=O)N6)Cc5ccccc5)c4F)CC3)C2)cs1.
What is the InChIKey of N-benzyl-3-[2-[2-fluoro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
The InChIKey is LAVQMZBEQNRDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57FN6O7S/c1-32(2)44-49-37(30-61-44)45(57)53-23-26-60-46(31-53)16-20-51(21-17-46)28-36-10-6-9-34(41(36)47)14-24-58-25-15-40(56)52(27-33-7-4-3-5-8-33)22-19-48-18-13-35-11-12-38(54)42-43(35)59-29-39(55)50-42/h3-12,30,32,48,54H,13-29,31H2,1-2H3,(H,50,55).
What are the key properties of N-benzyl-3-[2-[2-fluoro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
N-benzyl-3-[2-[2-fluoro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide has a molecular weight of 857.06 g/mol, XLogP of 5.76, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[2-[2-fluoro-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide is sourced from PubChem (CID 50912816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).