N-[2-(2-fluorophenoxy)ethyl]-4-[[4-[4-[(2S,3S)-3-hydroxy-2-[[(2S)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C52H51FN8O6 — CID 126494664

IUPACN-[2-(2-fluorophenoxy)ethyl]-4-[[4-[4-[(2S,3S)-3-hydroxy-2-[[(2S)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NCCOc1ccccc1F)C1CN(Cc2ccc(-n3cc(C4CCC[C@H](O)[C@H]4NC(=O)[C@@H]4CN(Cc5ccc(-n6cccn6)cc5)c5ccccc5O4)cn3)cc2)c2ccccc2O1
InChIInChI=1S/C52H51FN8O6/c53-41-10-1-4-14-45(41)65-28-26-54-51(63)48-33-58(42-11-2-5-15-46(42)66-48)30-36-19-23-39(24-20-36)61-32-37(29-56-61)40-9-7-13-44(62)50(40)57-52(64)49-34-59(43-12-3-6-16-47(43)67-49)31-35-17-21-38(22-18-35)60-27-8-25-55-60/h1-6,8,10-12,14-25,27,29,32,40,44,48-50,62H,7,9,13,26,28,30-31,33-34H2,(H,54,63)(H,57,64)/t40?,44-,48?,49-,50-/m0/s1
InChIKeyDKZQTJOIGZRXKM-CCFYQHGJSA-N
MW903.03 g/mol
LogP6.74
Rot. Bonds14

About N-[2-(2-fluorophenoxy)ethyl]-4-[[4-[4-[(2S,3S)-3-hydroxy-2-[[(2S)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-[2-(2-fluorophenoxy)ethyl]-4-[[4-[4-[(2S,3S)-3-hydroxy-2-[[(2S)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 126494664) has the molecular formula C52H51FN8O6 and a molecular weight of 903.03 g/mol. Its IUPAC name is N-[2-(2-fluorophenoxy)ethyl]-4-[[4-[4-[(2S,3S)-3-hydroxy-2-[[(2S)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenoxy)ethyl]-4-[[4-[4-[(2S,3S)-3-hydroxy-2-[[(2S)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID126494664
Molecular FormulaC52H51FN8O6
Molecular Weight903.03 g/mol
Exact Mass902.39
IUPAC NameN-[2-(2-fluorophenoxy)ethyl]-4-[[4-[4-[(2S,3S)-3-hydroxy-2-[[(2S)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESO=C(NCCOc1ccccc1F)C1CN(Cc2ccc(-n3cc(C4CCC[C@H](O)[C@H]4NC(=O)[C@@H]4CN(Cc5ccc(-n6cccn6)cc5)c5ccccc5O4)cn3)cc2)c2ccccc2O1
InChIInChI=1S/C52H51FN8O6/c53-41-10-1-4-14-45(41)65-28-26-54-51(63)48-33-58(42-11-2-5-15-46(42)66-48)30-36-19-23-39(24-20-36)61-32-37(29-56-61)40-9-7-13-44(62)50(40)57-52(64)49-34-59(43-12-3-6-16-47(43)67-49)31-35-17-21-38(22-18-35)60-27-8-25-55-60/h1-6,8,10-12,14-25,27,29,32,40,44,48-50,62H,7,9,13,26,28,30-31,33-34H2,(H,54,63)(H,57,64)/t40?,44-,48?,49-,50-/m0/s1
InChIKeyDKZQTJOIGZRXKM-CCFYQHGJSA-N
XLogP6.74
TPSA148.24 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.03
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[2-(2-fluorophenoxy)ethyl]-4-[[4-[4-[(2S,3S)-3-hydroxy-2-[[(2S)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenoxy)ethyl]-4-[[4-[4-[(2S,3S)-3-hydroxy-2-[[(2S)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[2-(2-fluorophenoxy)ethyl]-4-[[4-[4-[(2S,3S)-3-hydroxy-2-[[(2S)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 126494664) is N-[2-(2-fluorophenoxy)ethyl]-4-[[4-[4-[(2S,3S)-3-hydroxy-2-[[(2S)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[2-(2-fluorophenoxy)ethyl]-4-[[4-[4-[(2S,3S)-3-hydroxy-2-[[(2S)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[2-(2-fluorophenoxy)ethyl]-4-[[4-[4-[(2S,3S)-3-hydroxy-2-[[(2S)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NCCOc1ccccc1F)C1CN(Cc2ccc(-n3cc(C4CCC[C@H](O)[C@H]4NC(=O)[C@@H]4CN(Cc5ccc(-n6cccn6)cc5)c5ccccc5O4)cn3)cc2)c2ccccc2O1.
What is the InChIKey of N-[2-(2-fluorophenoxy)ethyl]-4-[[4-[4-[(2S,3S)-3-hydroxy-2-[[(2S)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is DKZQTJOIGZRXKM-CCFYQHGJSA-N. The full InChI is InChI=1S/C52H51FN8O6/c53-41-10-1-4-14-45(41)65-28-26-54-51(63)48-33-58(42-11-2-5-15-46(42)66-48)30-36-19-23-39(24-20-36)61-32-37(29-56-61)40-9-7-13-44(62)50(40)57-52(64)49-34-59(43-12-3-6-16-47(43)67-49)31-35-17-21-38(22-18-35)60-27-8-25-55-60/h1-6,8,10-12,14-25,27,29,32,40,44,48-50,62H,7,9,13,26,28,30-31,33-34H2,(H,54,63)(H,57,64)/t40?,44-,48?,49-,50-/m0/s1.
What are the key properties of N-[2-(2-fluorophenoxy)ethyl]-4-[[4-[4-[(2S,3S)-3-hydroxy-2-[[(2S)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-[2-(2-fluorophenoxy)ethyl]-4-[[4-[4-[(2S,3S)-3-hydroxy-2-[[(2S)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 903.03 g/mol, XLogP of 6.74, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenoxy)ethyl]-4-[[4-[4-[(2S,3S)-3-hydroxy-2-[[(2S)-4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]cyclohexyl]pyrazol-1-yl]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 126494664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).