(3R,6aR,8S,10aR)-N-(4-fluorophenyl)-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

C25H31FN4O5 — CID 53382762

IUPAC(3R,6aR,8S,10aR)-N-(4-fluorophenyl)-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
SMILESO=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(F)cc2)O1)NCCc1ccncc1
InChIInChI=1S/C25H31FN4O5/c26-18-1-3-19(4-2-18)29-25(33)30-14-20(31)15-34-16-23-22(30)6-5-21(35-23)13-24(32)28-12-9-17-7-10-27-11-8-17/h1-4,7-8,10-11,20-23,31H,5-6,9,12-16H2,(H,28,32)(H,29,33)/t20-,21+,22-,23+/m1/s1
InChIKeySEVYZWPEDJDKFQ-ACESQOTJSA-N
MW486.54 g/mol
LogP2.11
Rot. Bonds6

About (3R,6aR,8S,10aR)-N-(4-fluorophenyl)-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

(3R,6aR,8S,10aR)-N-(4-fluorophenyl)-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 (PubChem CID 53382762) has the molecular formula C25H31FN4O5 and a molecular weight of 486.54 g/mol. Its IUPAC name is (3R,6aR,8S,10aR)-N-(4-fluorophenyl)-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.

Molecular Properties

Compound Name(3R,6aR,8S,10aR)-N-(4-fluorophenyl)-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
PubChem CID53382762
Molecular FormulaC25H31FN4O5
Molecular Weight486.54 g/mol
Exact Mass486.23
IUPAC Name(3R,6aR,8S,10aR)-N-(4-fluorophenyl)-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
SMILESO=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(F)cc2)O1)NCCc1ccncc1
InChIInChI=1S/C25H31FN4O5/c26-18-1-3-19(4-2-18)29-25(33)30-14-20(31)15-34-16-23-22(30)6-5-21(35-23)13-24(32)28-12-9-17-7-10-27-11-8-17/h1-4,7-8,10-11,20-23,31H,5-6,9,12-16H2,(H,28,32)(H,29,33)/t20-,21+,22-,23+/m1/s1
InChIKeySEVYZWPEDJDKFQ-ACESQOTJSA-N
XLogP2.11
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,6aR,8S,10aR)-N-(4-fluorophenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6aR,8S,10aR)-N-(4-fluorophenyl)-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?
The IUPAC name of (3R,6aR,8S,10aR)-N-(4-fluorophenyl)-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 53382762) is (3R,6aR,8S,10aR)-N-(4-fluorophenyl)-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.
What is the SMILES notation for (3R,6aR,8S,10aR)-N-(4-fluorophenyl)-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?
The canonical SMILES for (3R,6aR,8S,10aR)-N-(4-fluorophenyl)-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 is O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2ccc(F)cc2)O1)NCCc1ccncc1.
What is the InChIKey of (3R,6aR,8S,10aR)-N-(4-fluorophenyl)-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?
The InChIKey is SEVYZWPEDJDKFQ-ACESQOTJSA-N. The full InChI is InChI=1S/C25H31FN4O5/c26-18-1-3-19(4-2-18)29-25(33)30-14-20(31)15-34-16-23-22(30)6-5-21(35-23)13-24(32)28-12-9-17-7-10-27-11-8-17/h1-4,7-8,10-11,20-23,31H,5-6,9,12-16H2,(H,28,32)(H,29,33)/t20-,21+,22-,23+/m1/s1.
What are the key properties of (3R,6aR,8S,10aR)-N-(4-fluorophenyl)-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?
(3R,6aR,8S,10aR)-N-(4-fluorophenyl)-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 has a molecular weight of 486.54 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6aR,8S,10aR)-N-(4-fluorophenyl)-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 is sourced from PubChem (CID 53382762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).