(3aS,6aS)-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide

C21H27FN2O3 — CID 128614510

IUPAC(3aS,6aS)-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide
SMILESO=C(N[C@H]1CCOc2c(F)cccc21)N1CC2(CCOCC2)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C21H27FN2O3/c22-16-5-1-3-14-17(7-10-27-19(14)16)23-20(25)24-13-21(8-11-26-12-9-21)15-4-2-6-18(15)24/h1,3,5,15,17-18H,2,4,6-13H2,(H,23,25)/t15-,17+,18+/m1/s1
InChIKeyQQVBHWOGXNQAIQ-NJAFHUGGSA-N
MW374.46 g/mol
LogP3.64
Rot. Bonds1

About (3aS,6aS)-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide

(3aS,6aS)-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide (PubChem CID 128614510) has the molecular formula C21H27FN2O3 and a molecular weight of 374.46 g/mol. Its IUPAC name is (3aS,6aS)-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide.

Molecular Properties

Compound Name(3aS,6aS)-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide
PubChem CID128614510
Molecular FormulaC21H27FN2O3
Molecular Weight374.46 g/mol
Exact Mass374.20
IUPAC Name(3aS,6aS)-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide
SMILESO=C(N[C@H]1CCOc2c(F)cccc21)N1CC2(CCOCC2)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C21H27FN2O3/c22-16-5-1-3-14-17(7-10-27-19(14)16)23-20(25)24-13-21(8-11-26-12-9-21)15-4-2-6-18(15)24/h1,3,5,15,17-18H,2,4,6-13H2,(H,23,25)/t15-,17+,18+/m1/s1
InChIKeyQQVBHWOGXNQAIQ-NJAFHUGGSA-N
XLogP3.64
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aS)-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide with MolForge

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Related Compounds

4-(aminomethyl)-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]oxane-4-carboxamide;hydrochloride
CID 120936384
1-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122009406
N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 110013234
(2R)-2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
CID 120874231
(3aS,6aS)-N-(1-oxaspiro[5.5]undecan-4-yl)spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide
CID 128676424
[(3aS,6aS)-spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-yl]-[(3R)-oxan-3-yl]methanone
CID 126454718
4-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674707
3-amino-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 167845509
1-cyclopropyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2,5-dimethylpyrrole-3-carboxamide
CID 124621007
N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(3-hydroxyphenyl)acetamide
CID 86783678
4-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]butanoic acid
CID 122011176
1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(2-hydroxycyclohexyl)urea
CID 110013261

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide?
The IUPAC name of (3aS,6aS)-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide (CID 128614510) is (3aS,6aS)-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide.
What is the SMILES notation for (3aS,6aS)-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide?
The canonical SMILES for (3aS,6aS)-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide is O=C(N[C@H]1CCOc2c(F)cccc21)N1CC2(CCOCC2)[C@@H]2CCC[C@@H]21.
What is the InChIKey of (3aS,6aS)-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide?
The InChIKey is QQVBHWOGXNQAIQ-NJAFHUGGSA-N. The full InChI is InChI=1S/C21H27FN2O3/c22-16-5-1-3-14-17(7-10-27-19(14)16)23-20(25)24-13-21(8-11-26-12-9-21)15-4-2-6-18(15)24/h1,3,5,15,17-18H,2,4,6-13H2,(H,23,25)/t15-,17+,18+/m1/s1.
What are the key properties of (3aS,6aS)-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide?
(3aS,6aS)-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide has a molecular weight of 374.46 g/mol, XLogP of 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]spiro[2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3,4'-oxane]-1-carboxamide is sourced from PubChem (CID 128614510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).