(3S)-7-[2-[(3S,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]ethynyl]-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one

C19H21NO6 — CID 158463852

IUPAC(3S)-7-[2-[(3S,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]ethynyl]-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESC[C@H]1COc2ccc(C#C[C@@]3(O)CO[C@@H]4[C@@H](O)CO[C@@H]43)cc2N(C)C1=O
InChIInChI=1S/C19H21NO6/c1-11-8-24-15-4-3-12(7-13(15)20(2)18(11)22)5-6-19(23)10-26-16-14(21)9-25-17(16)19/h3-4,7,11,14,16-17,21,23H,8-10H2,1-2H3/t11-,14-,16+,17-,19+/m0/s1
InChIKeyWWRRIMKSMHONJK-BEYRGXLJSA-N
MW359.38 g/mol
LogP-0.08
Rot. Bonds

About (3S)-7-[2-[(3S,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]ethynyl]-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one

(3S)-7-[2-[(3S,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]ethynyl]-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 158463852) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is (3S)-7-[2-[(3S,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]ethynyl]-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(3S)-7-[2-[(3S,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]ethynyl]-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID158463852
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name(3S)-7-[2-[(3S,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]ethynyl]-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESC[C@H]1COc2ccc(C#C[C@@]3(O)CO[C@@H]4[C@@H](O)CO[C@@H]43)cc2N(C)C1=O
InChIInChI=1S/C19H21NO6/c1-11-8-24-15-4-3-12(7-13(15)20(2)18(11)22)5-6-19(23)10-26-16-14(21)9-25-17(16)19/h3-4,7,11,14,16-17,21,23H,8-10H2,1-2H3/t11-,14-,16+,17-,19+/m0/s1
InChIKeyWWRRIMKSMHONJK-BEYRGXLJSA-N
XLogP-0.08
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S)-7-[2-[(3S,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]ethynyl]-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one with MolForge

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Related Compounds

N-[(3S)-7-[2-[(3S,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide
CID 146225879
N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(2,3,4,5,6-pentahydroxyphenoxy)pyridine-2-carboxamide
CID 156648236
(3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-8-carbonitrile
CID 168751205
7-(3-aminopropanoyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82233135
3-(3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid
CID 82233193
1-benzyl-N-[7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 146226031
(3S)-3,5-dimethyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 161414334
5-fluoro-N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(propan-2-ylamino)pyridine-2-carboxamide
CID 176904636
(3S)-3,5-dimethyl-7-(1,4-oxazepan-4-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 158609676
N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1,3-thiazol-4-ylmethyl)pyridine-2-carboxamide
CID 172784376
3-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide
CID 172636670
N-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phosphanylmethyl)-4H-pyrazole-3-carboxamide
CID 163690868

Frequently Asked Questions

What is the IUPAC name of (3S)-7-[2-[(3S,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]ethynyl]-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of (3S)-7-[2-[(3S,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]ethynyl]-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 158463852) is (3S)-7-[2-[(3S,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]ethynyl]-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for (3S)-7-[2-[(3S,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]ethynyl]-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for (3S)-7-[2-[(3S,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]ethynyl]-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one is C[C@H]1COc2ccc(C#C[C@@]3(O)CO[C@@H]4[C@@H](O)CO[C@@H]43)cc2N(C)C1=O.
What is the InChIKey of (3S)-7-[2-[(3S,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]ethynyl]-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is WWRRIMKSMHONJK-BEYRGXLJSA-N. The full InChI is InChI=1S/C19H21NO6/c1-11-8-24-15-4-3-12(7-13(15)20(2)18(11)22)5-6-19(23)10-26-16-14(21)9-25-17(16)19/h3-4,7,11,14,16-17,21,23H,8-10H2,1-2H3/t11-,14-,16+,17-,19+/m0/s1.
What are the key properties of (3S)-7-[2-[(3S,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]ethynyl]-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one?
(3S)-7-[2-[(3S,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]ethynyl]-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 359.38 g/mol, XLogP of -0.08, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-[2-[(3S,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]ethynyl]-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 158463852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).