(5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(3,5-difluorophenyl)-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

C24H31ClF2N2O6S — CID 137487145

IUPAC(5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(3,5-difluorophenyl)-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
SMILESCSC1OC([C@H](NC(=O)[C@H]2NC[C@@H]3C=C(c4cc(F)cc(F)c4)CCO[C@@H]23)[C@H](C)Cl)C(O)C(O)C1O
InChIInChI=1S/C24H31ClF2N2O6S/c1-10(25)16(22-19(31)18(30)20(32)24(35-22)36-2)29-23(33)17-21-13(9-28-17)5-11(3-4-34-21)12-6-14(26)8-15(27)7-12/h5-8,10,13,16-22,24,28,30-32H,3-4,9H2,1-2H3,(H,29,33)/t10-,13-,16+,17-,18?,19?,20?,21+,22?,24?/m0/s1
InChIKeySNBCWQNIIUKFAQ-FMOWSIBESA-N
MW549.04 g/mol
LogP1.01
Rot. Bonds6

About (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(3,5-difluorophenyl)-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

(5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(3,5-difluorophenyl)-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (PubChem CID 137487145) has the molecular formula C24H31ClF2N2O6S and a molecular weight of 549.04 g/mol. Its IUPAC name is (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(3,5-difluorophenyl)-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.

Molecular Properties

Compound Name(5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(3,5-difluorophenyl)-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
PubChem CID137487145
Molecular FormulaC24H31ClF2N2O6S
Molecular Weight549.04 g/mol
Exact Mass548.16
IUPAC Name(5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(3,5-difluorophenyl)-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
SMILESCSC1OC([C@H](NC(=O)[C@H]2NC[C@@H]3C=C(c4cc(F)cc(F)c4)CCO[C@@H]23)[C@H](C)Cl)C(O)C(O)C1O
InChIInChI=1S/C24H31ClF2N2O6S/c1-10(25)16(22-19(31)18(30)20(32)24(35-22)36-2)29-23(33)17-21-13(9-28-17)5-11(3-4-34-21)12-6-14(26)8-15(27)7-12/h5-8,10,13,16-22,24,28,30-32H,3-4,9H2,1-2H3,(H,29,33)/t10-,13-,16+,17-,18?,19?,20?,21+,22?,24?/m0/s1
InChIKeySNBCWQNIIUKFAQ-FMOWSIBESA-N
XLogP1.01
TPSA120.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.04
LogP ≤ 51.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(3,5-difluorophenyl)-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(3,5-difluorophenyl)-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The IUPAC name of (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(3,5-difluorophenyl)-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (CID 137487145) is (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(3,5-difluorophenyl)-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.
What is the SMILES notation for (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(3,5-difluorophenyl)-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The canonical SMILES for (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(3,5-difluorophenyl)-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is CSC1OC([C@H](NC(=O)[C@H]2NC[C@@H]3C=C(c4cc(F)cc(F)c4)CCO[C@@H]23)[C@H](C)Cl)C(O)C(O)C1O.
What is the InChIKey of (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(3,5-difluorophenyl)-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The InChIKey is SNBCWQNIIUKFAQ-FMOWSIBESA-N. The full InChI is InChI=1S/C24H31ClF2N2O6S/c1-10(25)16(22-19(31)18(30)20(32)24(35-22)36-2)29-23(33)17-21-13(9-28-17)5-11(3-4-34-21)12-6-14(26)8-15(27)7-12/h5-8,10,13,16-22,24,28,30-32H,3-4,9H2,1-2H3,(H,29,33)/t10-,13-,16+,17-,18?,19?,20?,21+,22?,24?/m0/s1.
What are the key properties of (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(3,5-difluorophenyl)-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
(5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(3,5-difluorophenyl)-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide has a molecular weight of 549.04 g/mol, XLogP of 1.01, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(3,5-difluorophenyl)-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is sourced from PubChem (CID 137487145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).