(5S,8S,10aR)-5-amino-3-(2,2-difluoropropyl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride

C22H31ClF2N4O3 — CID 171790086

IUPAC(5S,8S,10aR)-5-amino-3-(2,2-difluoropropyl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride
SMILESCC(F)(F)CN1CC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCOc4ccccc43)N2C(=O)[C@@H](N)C1.Cl
InChIInChI=1S/C22H30F2N4O3.ClH/c1-22(23,24)13-27-10-8-14-6-7-18(28(14)21(30)16(25)12-27)20(29)26-17-9-11-31-19-5-3-2-4-15(17)19;/h2-5,14,16-18H,6-13,25H2,1H3,(H,26,29);1H/t14-,16+,17-,18+;/m1./s1
InChIKeyBHRRUXIAGMWRFI-AMGVKYAUSA-N
MW472.96 g/mol
LogP2.10
Rot. Bonds4

About (5S,8S,10aR)-5-amino-3-(2,2-difluoropropyl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride

(5S,8S,10aR)-5-amino-3-(2,2-difluoropropyl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride (PubChem CID 171790086) has the molecular formula C22H31ClF2N4O3 and a molecular weight of 472.96 g/mol. Its IUPAC name is (5S,8S,10aR)-5-amino-3-(2,2-difluoropropyl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride.

Molecular Properties

Compound Name(5S,8S,10aR)-5-amino-3-(2,2-difluoropropyl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride
PubChem CID171790086
Molecular FormulaC22H31ClF2N4O3
Molecular Weight472.96 g/mol
Exact Mass472.21
IUPAC Name(5S,8S,10aR)-5-amino-3-(2,2-difluoropropyl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride
SMILESCC(F)(F)CN1CC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCOc4ccccc43)N2C(=O)[C@@H](N)C1.Cl
InChIInChI=1S/C22H30F2N4O3.ClH/c1-22(23,24)13-27-10-8-14-6-7-18(28(14)21(30)16(25)12-27)20(29)26-17-9-11-31-19-5-3-2-4-15(17)19;/h2-5,14,16-18H,6-13,25H2,1H3,(H,26,29);1H/t14-,16+,17-,18+;/m1./s1
InChIKeyBHRRUXIAGMWRFI-AMGVKYAUSA-N
XLogP2.10
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.96
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5S,8S,10aR)-5-amino-3-(2,2-difluoropropyl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride with MolForge

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Related Compounds

(5S,8S,10aR)-5-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 171790136
tert-butyl N-[(5S,8S,10aR)-8-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3-ethylsulfonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
CID 171790173
(5S,8S,10aR)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-5-[[(2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoyl]amino]-6-oxo-3-(2,2,2-trifluoroethyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 171790075
(5S,8S,10aR)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-5-(methylamino)-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 171790150
(5S,8S,10aR)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(2-fluoroacetyl)-5-[[(2S)-1-hydroxy-2-(propan-2-ylamino)propyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 174256084
(5S,8S,10aR)-3-(benzenesulfonyl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride
CID 171790346
tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3-(4-fluorophenyl)sulfonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 171789895
tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 171789957
tert-butyl N-[(5S,8S,10aR)-8-(2,3-dihydro-1-benzofuran-3-ylcarbamoyl)-3-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
CID 171789923
ethyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 174255368
(5S,8S,10aR)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 171790258
2-(4-aminopiperidin-1-yl)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide;hydrochloride
CID 119907719

Frequently Asked Questions

What is the IUPAC name of (5S,8S,10aR)-5-amino-3-(2,2-difluoropropyl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride?
The IUPAC name of (5S,8S,10aR)-5-amino-3-(2,2-difluoropropyl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride (CID 171790086) is (5S,8S,10aR)-5-amino-3-(2,2-difluoropropyl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride.
What is the SMILES notation for (5S,8S,10aR)-5-amino-3-(2,2-difluoropropyl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride?
The canonical SMILES for (5S,8S,10aR)-5-amino-3-(2,2-difluoropropyl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride is CC(F)(F)CN1CC[C@H]2CC[C@@H](C(=O)N[C@@H]3CCOc4ccccc43)N2C(=O)[C@@H](N)C1.Cl.
What is the InChIKey of (5S,8S,10aR)-5-amino-3-(2,2-difluoropropyl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride?
The InChIKey is BHRRUXIAGMWRFI-AMGVKYAUSA-N. The full InChI is InChI=1S/C22H30F2N4O3.ClH/c1-22(23,24)13-27-10-8-14-6-7-18(28(14)21(30)16(25)12-27)20(29)26-17-9-11-31-19-5-3-2-4-15(17)19;/h2-5,14,16-18H,6-13,25H2,1H3,(H,26,29);1H/t14-,16+,17-,18+;/m1./s1.
What are the key properties of (5S,8S,10aR)-5-amino-3-(2,2-difluoropropyl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride?
(5S,8S,10aR)-5-amino-3-(2,2-difluoropropyl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride has a molecular weight of 472.96 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,10aR)-5-amino-3-(2,2-difluoropropyl)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride is sourced from PubChem (CID 171790086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).