[8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-3-oxo-4H-1,4-benzoxazin-5-yl] formate

C37H44N4O7S — CID 87495986

IUPAC[8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-3-oxo-4H-1,4-benzoxazin-5-yl] formate
SMILESCN(CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)Cc1ccc(CCNCC(O)c2ccc(OC=O)c3c2OCC(=O)N3)s1
InChIInChI=1S/C37H44N4O7S/c1-41(19-17-27-20-39-36(48-27)37(45,25-8-4-2-5-9-25)26-10-6-3-7-11-26)22-29-13-12-28(49-29)16-18-38-21-31(43)30-14-15-32(47-24-42)34-35(30)46-23-33(44)40-34/h2,4-5,8-9,12-15,20,24,26,31,38,43,45H,3,6-7,10-11,16-19,21-23H2,1H3,(H,40,44)/t31?,37-/m0/s1
InChIKeyIIULXGHAFNERGL-MSULZCIMSA-N
MW688.85 g/mol
LogP4.96
Rot. Bonds16

About [8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-3-oxo-4H-1,4-benzoxazin-5-yl] formate

[8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-3-oxo-4H-1,4-benzoxazin-5-yl] formate (PubChem CID 87495986) has the molecular formula C37H44N4O7S and a molecular weight of 688.85 g/mol. Its IUPAC name is [8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-3-oxo-4H-1,4-benzoxazin-5-yl] formate.

Molecular Properties

Compound Name[8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-3-oxo-4H-1,4-benzoxazin-5-yl] formate
PubChem CID87495986
Molecular FormulaC37H44N4O7S
Molecular Weight688.85 g/mol
Exact Mass688.29
IUPAC Name[8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-3-oxo-4H-1,4-benzoxazin-5-yl] formate
SMILESCN(CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)Cc1ccc(CCNCC(O)c2ccc(OC=O)c3c2OCC(=O)N3)s1
InChIInChI=1S/C37H44N4O7S/c1-41(19-17-27-20-39-36(48-27)37(45,25-8-4-2-5-9-25)26-10-6-3-7-11-26)22-29-13-12-28(49-29)16-18-38-21-31(43)30-14-15-32(47-24-42)34-35(30)46-23-33(44)40-34/h2,4-5,8-9,12-15,20,24,26,31,38,43,45H,3,6-7,10-11,16-19,21-23H2,1H3,(H,40,44)/t31?,37-/m0/s1
InChIKeyIIULXGHAFNERGL-MSULZCIMSA-N
XLogP4.96
TPSA146.39 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.85
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-3-oxo-4H-1,4-benzoxazin-5-yl] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-3-oxo-4H-1,4-benzoxazin-5-yl] formate?
The IUPAC name of [8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-3-oxo-4H-1,4-benzoxazin-5-yl] formate (CID 87495986) is [8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-3-oxo-4H-1,4-benzoxazin-5-yl] formate.
What is the SMILES notation for [8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-3-oxo-4H-1,4-benzoxazin-5-yl] formate?
The canonical SMILES for [8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-3-oxo-4H-1,4-benzoxazin-5-yl] formate is CN(CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)Cc1ccc(CCNCC(O)c2ccc(OC=O)c3c2OCC(=O)N3)s1.
What is the InChIKey of [8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-3-oxo-4H-1,4-benzoxazin-5-yl] formate?
The InChIKey is IIULXGHAFNERGL-MSULZCIMSA-N. The full InChI is InChI=1S/C37H44N4O7S/c1-41(19-17-27-20-39-36(48-27)37(45,25-8-4-2-5-9-25)26-10-6-3-7-11-26)22-29-13-12-28(49-29)16-18-38-21-31(43)30-14-15-32(47-24-42)34-35(30)46-23-33(44)40-34/h2,4-5,8-9,12-15,20,24,26,31,38,43,45H,3,6-7,10-11,16-19,21-23H2,1H3,(H,40,44)/t31?,37-/m0/s1.
What are the key properties of [8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-3-oxo-4H-1,4-benzoxazin-5-yl] formate?
[8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-3-oxo-4H-1,4-benzoxazin-5-yl] formate has a molecular weight of 688.85 g/mol, XLogP of 4.96, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-3-oxo-4H-1,4-benzoxazin-5-yl] formate is sourced from PubChem (CID 87495986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).