(3R,6aS,8S,10aS)-N-(4-fluorophenyl)-3-hydroxy-8-[2-[2-(1-methylimidazol-4-yl)ethylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide

C24H32FN5O5 — CID 54659968

IUPAC(3R,6aS,8S,10aS)-N-(4-fluorophenyl)-3-hydroxy-8-[2-[2-(1-methylimidazol-4-yl)ethylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
SMILESCn1cnc(CCNC(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)Nc3ccc(F)cc3)O2)c1
InChIInChI=1S/C24H32FN5O5/c1-29-11-18(27-15-29)8-9-26-23(32)10-20-6-7-21-22(35-20)14-34-13-19(31)12-30(21)24(33)28-17-4-2-16(25)3-5-17/h2-5,11,15,19-22,31H,6-10,12-14H2,1H3,(H,26,32)(H,28,33)/t19-,20+,21+,22-/m1/s1
InChIKeyGNGOBGXUZPCGRR-CLAROIROSA-N
MW489.55 g/mol
LogP1.45
Rot. Bonds6

About (3R,6aS,8S,10aS)-N-(4-fluorophenyl)-3-hydroxy-8-[2-[2-(1-methylimidazol-4-yl)ethylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide

(3R,6aS,8S,10aS)-N-(4-fluorophenyl)-3-hydroxy-8-[2-[2-(1-methylimidazol-4-yl)ethylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide (PubChem CID 54659968) has the molecular formula C24H32FN5O5 and a molecular weight of 489.55 g/mol. Its IUPAC name is (3R,6aS,8S,10aS)-N-(4-fluorophenyl)-3-hydroxy-8-[2-[2-(1-methylimidazol-4-yl)ethylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide.

Molecular Properties

Compound Name(3R,6aS,8S,10aS)-N-(4-fluorophenyl)-3-hydroxy-8-[2-[2-(1-methylimidazol-4-yl)ethylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
PubChem CID54659968
Molecular FormulaC24H32FN5O5
Molecular Weight489.55 g/mol
Exact Mass489.24
IUPAC Name(3R,6aS,8S,10aS)-N-(4-fluorophenyl)-3-hydroxy-8-[2-[2-(1-methylimidazol-4-yl)ethylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
SMILESCn1cnc(CCNC(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)Nc3ccc(F)cc3)O2)c1
InChIInChI=1S/C24H32FN5O5/c1-29-11-18(27-15-29)8-9-26-23(32)10-20-6-7-21-22(35-20)14-34-13-19(31)12-30(21)24(33)28-17-4-2-16(25)3-5-17/h2-5,11,15,19-22,31H,6-10,12-14H2,1H3,(H,26,32)(H,28,33)/t19-,20+,21+,22-/m1/s1
InChIKeyGNGOBGXUZPCGRR-CLAROIROSA-N
XLogP1.45
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R,6aS,8S,10aS)-N-(4-fluorophenyl)-3-hydroxy-8-[2-[2-(1-methylimidazol-4-yl)ethylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,6aR,8R,10aR)-N-(4-fluorophenyl)-3-hydroxy-8-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658347
(3S,6aS,8R,10aS)-N-(4-fluorophenyl)-3-hydroxy-8-[2-oxo-2-(2-phenylethylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658344
(3S,6aR,8S,10aR)-N-(4-fluorophenyl)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658711
(3R,6aS,8S,10aS)-3-hydroxy-8-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-N-[4-(trifluoromethyl)phenyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54659152
(3R,6aR,8R,10aR)-N-(4-fluorophenyl)-3-hydroxy-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658664
(3R,6aS,8R,10aS)-N-(4-fluorophenyl)-3-hydroxy-8-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658666
(3S,6aS,8S,10aS)-N-(4-chlorophenyl)-3-hydroxy-8-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658502
(3R,6aR,8R,10aR)-N-(3,4-dichlorophenyl)-3-hydroxy-8-[2-oxo-2-(propylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658675
(3R,6aR,8S,10aR)-N-(3,4-dichlorophenyl)-8-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54659288
(3S,6aS,8R,10aS)-8-[2-(ethylamino)-2-oxoethyl]-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658561
(3R,6aS,8S,10aS)-8-[2-(ethylamino)-2-oxoethyl]-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54658566
(3S,6aR,8R,10aR)-8-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-N-(4-fluorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54659618

Frequently Asked Questions

What is the IUPAC name of (3R,6aS,8S,10aS)-N-(4-fluorophenyl)-3-hydroxy-8-[2-[2-(1-methylimidazol-4-yl)ethylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?
The IUPAC name of (3R,6aS,8S,10aS)-N-(4-fluorophenyl)-3-hydroxy-8-[2-[2-(1-methylimidazol-4-yl)ethylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide (CID 54659968) is (3R,6aS,8S,10aS)-N-(4-fluorophenyl)-3-hydroxy-8-[2-[2-(1-methylimidazol-4-yl)ethylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide.
What is the SMILES notation for (3R,6aS,8S,10aS)-N-(4-fluorophenyl)-3-hydroxy-8-[2-[2-(1-methylimidazol-4-yl)ethylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?
The canonical SMILES for (3R,6aS,8S,10aS)-N-(4-fluorophenyl)-3-hydroxy-8-[2-[2-(1-methylimidazol-4-yl)ethylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide is Cn1cnc(CCNC(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)Nc3ccc(F)cc3)O2)c1.
What is the InChIKey of (3R,6aS,8S,10aS)-N-(4-fluorophenyl)-3-hydroxy-8-[2-[2-(1-methylimidazol-4-yl)ethylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?
The InChIKey is GNGOBGXUZPCGRR-CLAROIROSA-N. The full InChI is InChI=1S/C24H32FN5O5/c1-29-11-18(27-15-29)8-9-26-23(32)10-20-6-7-21-22(35-20)14-34-13-19(31)12-30(21)24(33)28-17-4-2-16(25)3-5-17/h2-5,11,15,19-22,31H,6-10,12-14H2,1H3,(H,26,32)(H,28,33)/t19-,20+,21+,22-/m1/s1.
What are the key properties of (3R,6aS,8S,10aS)-N-(4-fluorophenyl)-3-hydroxy-8-[2-[2-(1-methylimidazol-4-yl)ethylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide?
(3R,6aS,8S,10aS)-N-(4-fluorophenyl)-3-hydroxy-8-[2-[2-(1-methylimidazol-4-yl)ethylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide has a molecular weight of 489.55 g/mol, XLogP of 1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6aS,8S,10aS)-N-(4-fluorophenyl)-3-hydroxy-8-[2-[2-(1-methylimidazol-4-yl)ethylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide is sourced from PubChem (CID 54659968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).