(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

C27H32FN3O5 — CID 54659618

IUPAC(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
SMILESO=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(F)cc2)O1)NC1Cc2ccccc2C1
InChIInChI=1S/C27H32FN3O5/c28-19-5-7-20(8-6-19)30-27(34)31-14-22(32)15-35-16-25-24(31)10-9-23(36-25)13-26(33)29-21-11-17-3-1-2-4-18(17)12-21/h1-8,21-25,32H,9-16H2,(H,29,33)(H,30,34)/t22-,23+,24+,25-/m0/s1
InChIKeyGYEWYSJKVPWBAD-LIONHTAISA-N
MW497.57 g/mol
LogP2.64
Rot. Bonds4

About (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

(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 (PubChem CID 54659618) has the molecular formula C27H32FN3O5 and a molecular weight of 497.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54659618
Molecular FormulaC27H32FN3O5
Molecular Weight497.57 g/mol
Exact Mass497.23
IUPAC Name(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
SMILESO=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(F)cc2)O1)NC1Cc2ccccc2C1
InChIInChI=1S/C27H32FN3O5/c28-19-5-7-20(8-6-19)30-27(34)31-14-22(32)15-35-16-25-24(31)10-9-23(36-25)13-26(33)29-21-11-17-3-1-2-4-18(17)12-21/h1-8,21-25,32H,9-16H2,(H,29,33)(H,30,34)/t22-,23+,24+,25-/m0/s1
InChIKeyGYEWYSJKVPWBAD-LIONHTAISA-N
XLogP2.64
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(3R,6aS,8R,10aS)-N-(4-chlorophenyl)-8-[2-(2,3-dihydro-1H-inden-2-ylamino)-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54659037
(3S,6aR,8S,10aR)-8-[2-(2,3-dihydro-1H-inden-2-ylamino)-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 54658137
(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
2-[(3S,6aS,8S,10aS)-3-hydroxy-1-(2-phenylacetyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide
CID 54657632
(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
2-[(3R,6aR,8R,10aR)-1-(1,3-benzodioxole-5-carbonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide
CID 54659197
2-[(3S,6aS,8R,10aS)-1-(4-fluorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(4-phenylphenyl)acetamide
CID 54658671
(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,8R,10aS)-8-[2-(cyclobutylamino)-2-oxoethyl]-N-(3,4-dichlorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54657923
(3S,6aS,8S,10aS)-8-[2-(cyclopentylamino)-2-oxoethyl]-3-hydroxy-N-(3-methoxyphenyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
CID 54659539

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(F)cc2)O1)NC1Cc2ccccc2C1.
What is the InChIKey of (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?
The InChIKey is GYEWYSJKVPWBAD-LIONHTAISA-N. The full InChI is InChI=1S/C27H32FN3O5/c28-19-5-7-20(8-6-19)30-27(34)31-14-22(32)15-35-16-25-24(31)10-9-23(36-25)13-26(33)29-21-11-17-3-1-2-4-18(17)12-21/h1-8,21-25,32H,9-16H2,(H,29,33)(H,30,34)/t22-,23+,24+,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 497.57 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54659618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).