N-[(2R,4R,4aS,7aR)-2-(3-fluoro-4-morpholin-4-ylphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]benzamide

C25H29FN2O3 — CID 110152944

IUPACN-[(2R,4R,4aS,7aR)-2-(3-fluoro-4-morpholin-4-ylphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]benzamide
SMILESO=C(N[C@@H]1C[C@H](c2ccc(N3CCOCC3)c(F)c2)O[C@@H]2CCC[C@@H]12)c1ccccc1
InChIInChI=1S/C25H29FN2O3/c26-20-15-18(9-10-22(20)28-11-13-30-14-12-28)24-16-21(19-7-4-8-23(19)31-24)27-25(29)17-5-2-1-3-6-17/h1-3,5-6,9-10,15,19,21,23-24H,4,7-8,11-14,16H2,(H,27,29)/t19-,21+,23+,24+/m0/s1
InChIKeyDKCCBHSSLQJBIU-IVGWJTKZSA-N
MW424.52 g/mol
LogP4.09
Rot. Bonds4

About N-[(2R,4R,4aS,7aR)-2-(3-fluoro-4-morpholin-4-ylphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]benzamide

N-[(2R,4R,4aS,7aR)-2-(3-fluoro-4-morpholin-4-ylphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]benzamide (PubChem CID 110152944) has the molecular formula C25H29FN2O3 and a molecular weight of 424.52 g/mol. Its IUPAC name is N-[(2R,4R,4aS,7aR)-2-(3-fluoro-4-morpholin-4-ylphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]benzamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,7aR)-2-(3-fluoro-4-morpholin-4-ylphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]benzamide
PubChem CID110152944
Molecular FormulaC25H29FN2O3
Molecular Weight424.52 g/mol
Exact Mass424.22
IUPAC NameN-[(2R,4R,4aS,7aR)-2-(3-fluoro-4-morpholin-4-ylphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]benzamide
SMILESO=C(N[C@@H]1C[C@H](c2ccc(N3CCOCC3)c(F)c2)O[C@@H]2CCC[C@@H]12)c1ccccc1
InChIInChI=1S/C25H29FN2O3/c26-20-15-18(9-10-22(20)28-11-13-30-14-12-28)24-16-21(19-7-4-8-23(19)31-24)27-25(29)17-5-2-1-3-6-17/h1-3,5-6,9-10,15,19,21,23-24H,4,7-8,11-14,16H2,(H,27,29)/t19-,21+,23+,24+/m0/s1
InChIKeyDKCCBHSSLQJBIU-IVGWJTKZSA-N
XLogP4.09
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2R,4R,4aS,7aR)-2-(3-fluoro-4-morpholin-4-ylphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,7aR)-2-(3-fluoro-4-morpholin-4-ylphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]benzamide?
The IUPAC name of N-[(2R,4R,4aS,7aR)-2-(3-fluoro-4-morpholin-4-ylphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]benzamide (CID 110152944) is N-[(2R,4R,4aS,7aR)-2-(3-fluoro-4-morpholin-4-ylphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]benzamide.
What is the SMILES notation for N-[(2R,4R,4aS,7aR)-2-(3-fluoro-4-morpholin-4-ylphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]benzamide?
The canonical SMILES for N-[(2R,4R,4aS,7aR)-2-(3-fluoro-4-morpholin-4-ylphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]benzamide is O=C(N[C@@H]1C[C@H](c2ccc(N3CCOCC3)c(F)c2)O[C@@H]2CCC[C@@H]12)c1ccccc1.
What is the InChIKey of N-[(2R,4R,4aS,7aR)-2-(3-fluoro-4-morpholin-4-ylphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]benzamide?
The InChIKey is DKCCBHSSLQJBIU-IVGWJTKZSA-N. The full InChI is InChI=1S/C25H29FN2O3/c26-20-15-18(9-10-22(20)28-11-13-30-14-12-28)24-16-21(19-7-4-8-23(19)31-24)27-25(29)17-5-2-1-3-6-17/h1-3,5-6,9-10,15,19,21,23-24H,4,7-8,11-14,16H2,(H,27,29)/t19-,21+,23+,24+/m0/s1.
What are the key properties of N-[(2R,4R,4aS,7aR)-2-(3-fluoro-4-morpholin-4-ylphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]benzamide?
N-[(2R,4R,4aS,7aR)-2-(3-fluoro-4-morpholin-4-ylphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]benzamide has a molecular weight of 424.52 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,4aS,7aR)-2-(3-fluoro-4-morpholin-4-ylphenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]benzamide is sourced from PubChem (CID 110152944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).