N-[(2R,3R,4E,6E)-4-ethenyl-3-hydroxy-7-propoxy-1-pyrrolidin-1-ylhepta-4,6-dien-2-yl]-7-(4-fluorophenyl)-1H-2,3-benzoxazine-4-carboxamide

C31H36FN3O4 — CID 138742081

IUPACN-[(2R,3R,4E,6E)-4-ethenyl-3-hydroxy-7-propoxy-1-pyrrolidin-1-ylhepta-4,6-dien-2-yl]-7-(4-fluorophenyl)-1H-2,3-benzoxazine-4-carboxamide
SMILESC=C/C(=C\C=C\OCCC)[C@@H](O)[C@@H](CN1CCCC1)NC(=O)C1=NOCc2cc(-c3ccc(F)cc3)ccc21
InChIInChI=1S/C31H36FN3O4/c1-3-17-38-18-7-8-22(4-2)30(36)28(20-35-15-5-6-16-35)33-31(37)29-27-14-11-24(19-25(27)21-39-34-29)23-9-12-26(32)13-10-23/h4,7-14,18-19,28,30,36H,2-3,5-6,15-17,20-21H2,1H3,(H,33,37)/b18-7+,22-8+/t28-,30-/m1/s1
InChIKeyUPOYHEXJMGXNIN-RMSPMYRWSA-N
MW533.64 g/mol
LogP4.72
Rot. Bonds12

About N-[(2R,3R,4E,6E)-4-ethenyl-3-hydroxy-7-propoxy-1-pyrrolidin-1-ylhepta-4,6-dien-2-yl]-7-(4-fluorophenyl)-1H-2,3-benzoxazine-4-carboxamide

N-[(2R,3R,4E,6E)-4-ethenyl-3-hydroxy-7-propoxy-1-pyrrolidin-1-ylhepta-4,6-dien-2-yl]-7-(4-fluorophenyl)-1H-2,3-benzoxazine-4-carboxamide (PubChem CID 138742081) has the molecular formula C31H36FN3O4 and a molecular weight of 533.64 g/mol. Its IUPAC name is N-[(2R,3R,4E,6E)-4-ethenyl-3-hydroxy-7-propoxy-1-pyrrolidin-1-ylhepta-4,6-dien-2-yl]-7-(4-fluorophenyl)-1H-2,3-benzoxazine-4-carboxamide.

Molecular Properties

Compound NameN-[(2R,3R,4E,6E)-4-ethenyl-3-hydroxy-7-propoxy-1-pyrrolidin-1-ylhepta-4,6-dien-2-yl]-7-(4-fluorophenyl)-1H-2,3-benzoxazine-4-carboxamide
PubChem CID138742081
Molecular FormulaC31H36FN3O4
Molecular Weight533.64 g/mol
Exact Mass533.27
IUPAC NameN-[(2R,3R,4E,6E)-4-ethenyl-3-hydroxy-7-propoxy-1-pyrrolidin-1-ylhepta-4,6-dien-2-yl]-7-(4-fluorophenyl)-1H-2,3-benzoxazine-4-carboxamide
SMILESC=C/C(=C\C=C\OCCC)[C@@H](O)[C@@H](CN1CCCC1)NC(=O)C1=NOCc2cc(-c3ccc(F)cc3)ccc21
InChIInChI=1S/C31H36FN3O4/c1-3-17-38-18-7-8-22(4-2)30(36)28(20-35-15-5-6-16-35)33-31(37)29-27-14-11-24(19-25(27)21-39-34-29)23-9-12-26(32)13-10-23/h4,7-14,18-19,28,30,36H,2-3,5-6,15-17,20-21H2,1H3,(H,33,37)/b18-7+,22-8+/t28-,30-/m1/s1
InChIKeyUPOYHEXJMGXNIN-RMSPMYRWSA-N
XLogP4.72
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.64
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1H-2,3-benzoxazine-4-carboxamide
CID 134248874
N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-propoxyphenyl)-1-hydroxypropan-2-yl]-8-fluoro-1H-benzo[h][2,3]benzoxazine-4-carboxamide
CID 138741885
N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxamide;methane
CID 157272295
N-[(1R,2R)-3-(azetidin-1-yl)-1-(3-chloro-4-propoxyphenyl)-1-hydroxypropan-2-yl]-7-chloro-1H-[1]benzothiolo[2,3-d]oxazine-4-carboxamide
CID 138741579
8-chloro-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1H-thieno[2,3-h][2,3]benzoxazine-4-carboxamide
CID 134248818
methyl 2-(4-fluorophenyl)-3-pyrrolidin-1-ylpropanoate
CID 117245099
7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxylic acid
CID 122534469
4-fluoro-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzamide
CID 112702718
1-[4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
CID 87013325
6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylic acid
CID 122534530
N-[(1R,2R)-1-hydroxy-1-(4-phenylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]butanamide
CID 122605683
2-[4-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 30667725

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4E,6E)-4-ethenyl-3-hydroxy-7-propoxy-1-pyrrolidin-1-ylhepta-4,6-dien-2-yl]-7-(4-fluorophenyl)-1H-2,3-benzoxazine-4-carboxamide?
The IUPAC name of N-[(2R,3R,4E,6E)-4-ethenyl-3-hydroxy-7-propoxy-1-pyrrolidin-1-ylhepta-4,6-dien-2-yl]-7-(4-fluorophenyl)-1H-2,3-benzoxazine-4-carboxamide (CID 138742081) is N-[(2R,3R,4E,6E)-4-ethenyl-3-hydroxy-7-propoxy-1-pyrrolidin-1-ylhepta-4,6-dien-2-yl]-7-(4-fluorophenyl)-1H-2,3-benzoxazine-4-carboxamide.
What is the SMILES notation for N-[(2R,3R,4E,6E)-4-ethenyl-3-hydroxy-7-propoxy-1-pyrrolidin-1-ylhepta-4,6-dien-2-yl]-7-(4-fluorophenyl)-1H-2,3-benzoxazine-4-carboxamide?
The canonical SMILES for N-[(2R,3R,4E,6E)-4-ethenyl-3-hydroxy-7-propoxy-1-pyrrolidin-1-ylhepta-4,6-dien-2-yl]-7-(4-fluorophenyl)-1H-2,3-benzoxazine-4-carboxamide is C=C/C(=C\C=C\OCCC)[C@@H](O)[C@@H](CN1CCCC1)NC(=O)C1=NOCc2cc(-c3ccc(F)cc3)ccc21.
What is the InChIKey of N-[(2R,3R,4E,6E)-4-ethenyl-3-hydroxy-7-propoxy-1-pyrrolidin-1-ylhepta-4,6-dien-2-yl]-7-(4-fluorophenyl)-1H-2,3-benzoxazine-4-carboxamide?
The InChIKey is UPOYHEXJMGXNIN-RMSPMYRWSA-N. The full InChI is InChI=1S/C31H36FN3O4/c1-3-17-38-18-7-8-22(4-2)30(36)28(20-35-15-5-6-16-35)33-31(37)29-27-14-11-24(19-25(27)21-39-34-29)23-9-12-26(32)13-10-23/h4,7-14,18-19,28,30,36H,2-3,5-6,15-17,20-21H2,1H3,(H,33,37)/b18-7+,22-8+/t28-,30-/m1/s1.
What are the key properties of N-[(2R,3R,4E,6E)-4-ethenyl-3-hydroxy-7-propoxy-1-pyrrolidin-1-ylhepta-4,6-dien-2-yl]-7-(4-fluorophenyl)-1H-2,3-benzoxazine-4-carboxamide?
N-[(2R,3R,4E,6E)-4-ethenyl-3-hydroxy-7-propoxy-1-pyrrolidin-1-ylhepta-4,6-dien-2-yl]-7-(4-fluorophenyl)-1H-2,3-benzoxazine-4-carboxamide has a molecular weight of 533.64 g/mol, XLogP of 4.72, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4E,6E)-4-ethenyl-3-hydroxy-7-propoxy-1-pyrrolidin-1-ylhepta-4,6-dien-2-yl]-7-(4-fluorophenyl)-1H-2,3-benzoxazine-4-carboxamide is sourced from PubChem (CID 138742081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).