N-[(2R,4S,4aS,7R,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide

C23H33FN2O2 — CID 110153065

IUPACN-[(2R,4S,4aS,7R,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
SMILESCC(=O)N[C@@]1(C)C[C@H](c2ccc(N3CCCC3)c(F)c2)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C23H33FN2O2/c1-15-6-8-18-21(12-15)28-22(14-23(18,3)25-16(2)27)17-7-9-20(19(24)13-17)26-10-4-5-11-26/h7,9,13,15,18,21-22H,4-6,8,10-12,14H2,1-3H3,(H,25,27)/t15-,18-,21-,22-,23+/m1/s1
InChIKeyXKHUSXBQDRFLJX-AQPSRAJWSA-N
MW388.53 g/mol
LogP4.59
Rot. Bonds3

About N-[(2R,4S,4aS,7R,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide

N-[(2R,4S,4aS,7R,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide (PubChem CID 110153065) has the molecular formula C23H33FN2O2 and a molecular weight of 388.53 g/mol. Its IUPAC name is N-[(2R,4S,4aS,7R,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4S,4aS,7R,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
PubChem CID110153065
Molecular FormulaC23H33FN2O2
Molecular Weight388.53 g/mol
Exact Mass388.25
IUPAC NameN-[(2R,4S,4aS,7R,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
SMILESCC(=O)N[C@@]1(C)C[C@H](c2ccc(N3CCCC3)c(F)c2)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C23H33FN2O2/c1-15-6-8-18-21(12-15)28-22(14-23(18,3)25-16(2)27)17-7-9-20(19(24)13-17)26-10-4-5-11-26/h7,9,13,15,18,21-22H,4-6,8,10-12,14H2,1-3H3,(H,25,27)/t15-,18-,21-,22-,23+/m1/s1
InChIKeyXKHUSXBQDRFLJX-AQPSRAJWSA-N
XLogP4.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2R,4S,4aS,7R,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S,4aS,7R,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
The IUPAC name of N-[(2R,4S,4aS,7R,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide (CID 110153065) is N-[(2R,4S,4aS,7R,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide.
What is the SMILES notation for N-[(2R,4S,4aS,7R,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
The canonical SMILES for N-[(2R,4S,4aS,7R,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide is CC(=O)N[C@@]1(C)C[C@H](c2ccc(N3CCCC3)c(F)c2)O[C@@H]2C[C@H](C)CC[C@H]21.
What is the InChIKey of N-[(2R,4S,4aS,7R,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
The InChIKey is XKHUSXBQDRFLJX-AQPSRAJWSA-N. The full InChI is InChI=1S/C23H33FN2O2/c1-15-6-8-18-21(12-15)28-22(14-23(18,3)25-16(2)27)17-7-9-20(19(24)13-17)26-10-4-5-11-26/h7,9,13,15,18,21-22H,4-6,8,10-12,14H2,1-3H3,(H,25,27)/t15-,18-,21-,22-,23+/m1/s1.
What are the key properties of N-[(2R,4S,4aS,7R,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
N-[(2R,4S,4aS,7R,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide has a molecular weight of 388.53 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S,4aS,7R,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide is sourced from PubChem (CID 110153065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).