N-[(2R,4aR,12aS)-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide

C30H29ClFN3O5 — CID 54654713

IUPACN-[(2R,4aR,12aS)-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide
SMILESCN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@@H](CC(=O)NCc3ccccc3Cl)CC[C@H]21
InChIInChI=1S/C30H29ClFN3O5/c1-35-25-11-10-22(15-28(36)33-16-19-5-2-3-8-24(19)31)40-27(25)17-39-26-12-9-21(14-23(26)30(35)38)34-29(37)18-6-4-7-20(32)13-18/h2-9,12-14,22,25,27H,10-11,15-17H2,1H3,(H,33,36)(H,34,37)/t22-,25-,27-/m1/s1
InChIKeyQJOFZOVLVPEXCW-AVPJRLCVSA-N
MW566.03 g/mol
LogP4.82
Rot. Bonds6

About N-[(2R,4aR,12aS)-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide

N-[(2R,4aR,12aS)-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide (PubChem CID 54654713) has the molecular formula C30H29ClFN3O5 and a molecular weight of 566.03 g/mol. Its IUPAC name is N-[(2R,4aR,12aS)-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(2R,4aR,12aS)-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide
PubChem CID54654713
Molecular FormulaC30H29ClFN3O5
Molecular Weight566.03 g/mol
Exact Mass565.18
IUPAC NameN-[(2R,4aR,12aS)-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide
SMILESCN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@@H](CC(=O)NCc3ccccc3Cl)CC[C@H]21
InChIInChI=1S/C30H29ClFN3O5/c1-35-25-11-10-22(15-28(36)33-16-19-5-2-3-8-24(19)31)40-27(25)17-39-26-12-9-21(14-23(26)30(35)38)34-29(37)18-6-4-7-20(32)13-18/h2-9,12-14,22,25,27H,10-11,15-17H2,1H3,(H,33,36)(H,34,37)/t22-,25-,27-/m1/s1
InChIKeyQJOFZOVLVPEXCW-AVPJRLCVSA-N
XLogP4.82
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.03
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2R,4aR,12aS)-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide with MolForge

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Related Compounds

N-[(2R,4aR,12aR)-2-[2-(benzylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide
CID 54656060
2-[(2S,4aS,12aR)-8-acetamido-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 54656358
N-[(2R,4aR,12aR)-2-[2-(cyclobutylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide
CID 54655676
methyl 2-[(2S,4aS,12aS)-8-[(3-fluorobenzoyl)amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate
CID 54656795
N-[(2S,4aS,12aR)-2-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-methylpropanamide
CID 54655840
N-[(2S,4aR,12aS)-2-[2-(ethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]benzamide
CID 54655356
N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-chlorobenzamide
CID 54655154
N-[(2S,4aS,12aR)-2-[2-(ethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-fluorobenzamide
CID 54656551
N-[(2S,4aS,12aR)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,5-difluorobenzamide
CID 54655826
N-[(2R,4aS,12aS)-2-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]benzamide
CID 54656561
2-[(2R,4aR,12aS)-8-[(3-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-methylacetamide
CID 54656013
N-[(2R,4aS,12aR)-5-methyl-2-[2-(methylamino)-2-oxoethyl]-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,5-difluorobenzamide
CID 54654165

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4aR,12aS)-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide?
The IUPAC name of N-[(2R,4aR,12aS)-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide (CID 54654713) is N-[(2R,4aR,12aS)-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[(2R,4aR,12aS)-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide?
The canonical SMILES for N-[(2R,4aR,12aS)-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide is CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@@H](CC(=O)NCc3ccccc3Cl)CC[C@H]21.
What is the InChIKey of N-[(2R,4aR,12aS)-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide?
The InChIKey is QJOFZOVLVPEXCW-AVPJRLCVSA-N. The full InChI is InChI=1S/C30H29ClFN3O5/c1-35-25-11-10-22(15-28(36)33-16-19-5-2-3-8-24(19)31)40-27(25)17-39-26-12-9-21(14-23(26)30(35)38)34-29(37)18-6-4-7-20(32)13-18/h2-9,12-14,22,25,27H,10-11,15-17H2,1H3,(H,33,36)(H,34,37)/t22-,25-,27-/m1/s1.
What are the key properties of N-[(2R,4aR,12aS)-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide?
N-[(2R,4aR,12aS)-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide has a molecular weight of 566.03 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4aR,12aS)-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-fluorobenzamide is sourced from PubChem (CID 54654713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).