(1S,2S,6S,7S,11R)-4-[(Z)-[3-(4-methoxyphenyl)-1,3-thiazepan-2-ylidene]amino]-1,9-dimethyl-11-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C27H35N3O3S — CID 177427065

IUPAC(1S,2S,6S,7S,11R)-4-[(Z)-[3-(4-methoxyphenyl)-1,3-thiazepan-2-ylidene]amino]-1,9-dimethyl-11-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCOc1ccc(N2CCCCS/C2=N\N2C(=O)[C@H]3[C@@H]4C=C(C)[C@@](C)(C[C@@H]4C(C)C)[C@H]3C2=O)cc1
InChIInChI=1S/C27H35N3O3S/c1-16(2)21-15-27(4)17(3)14-20(21)22-23(27)25(32)30(24(22)31)28-26-29(12-6-7-13-34-26)18-8-10-19(33-5)11-9-18/h8-11,14,16,20-23H,6-7,12-13,15H2,1-5H3/b28-26-/t20-,21-,22+,23-,27-/m1/s1
InChIKeySZRBXCXXYLRAOM-CBVBWNOBSA-N
MW481.66 g/mol
LogP5.16
Rot. Bonds4

About (1S,2S,6S,7S,11R)-4-[(Z)-[3-(4-methoxyphenyl)-1,3-thiazepan-2-ylidene]amino]-1,9-dimethyl-11-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1S,2S,6S,7S,11R)-4-[(Z)-[3-(4-methoxyphenyl)-1,3-thiazepan-2-ylidene]amino]-1,9-dimethyl-11-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 177427065) has the molecular formula C27H35N3O3S and a molecular weight of 481.66 g/mol. Its IUPAC name is (1S,2S,6S,7S,11R)-4-[(Z)-[3-(4-methoxyphenyl)-1,3-thiazepan-2-ylidene]amino]-1,9-dimethyl-11-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6S,7S,11R)-4-[(Z)-[3-(4-methoxyphenyl)-1,3-thiazepan-2-ylidene]amino]-1,9-dimethyl-11-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID177427065
Molecular FormulaC27H35N3O3S
Molecular Weight481.66 g/mol
Exact Mass481.24
IUPAC Name(1S,2S,6S,7S,11R)-4-[(Z)-[3-(4-methoxyphenyl)-1,3-thiazepan-2-ylidene]amino]-1,9-dimethyl-11-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCOc1ccc(N2CCCCS/C2=N\N2C(=O)[C@H]3[C@@H]4C=C(C)[C@@](C)(C[C@@H]4C(C)C)[C@H]3C2=O)cc1
InChIInChI=1S/C27H35N3O3S/c1-16(2)21-15-27(4)17(3)14-20(21)22-23(27)25(32)30(24(22)31)28-26-29(12-6-7-13-34-26)18-8-10-19(33-5)11-9-18/h8-11,14,16,20-23H,6-7,12-13,15H2,1-5H3/b28-26-/t20-,21-,22+,23-,27-/m1/s1
InChIKeySZRBXCXXYLRAOM-CBVBWNOBSA-N
XLogP5.16
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,2S,6S,7S,11R)-4-[(Z)-[3-(4-methoxyphenyl)-1,3-thiazepan-2-ylidene]amino]-1,9-dimethyl-11-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S,11R)-4-[(Z)-[3-(4-methoxyphenyl)-1,3-thiazepan-2-ylidene]amino]-1,9-dimethyl-11-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1S,2S,6S,7S,11R)-4-[(Z)-[3-(4-methoxyphenyl)-1,3-thiazepan-2-ylidene]amino]-1,9-dimethyl-11-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 177427065) is (1S,2S,6S,7S,11R)-4-[(Z)-[3-(4-methoxyphenyl)-1,3-thiazepan-2-ylidene]amino]-1,9-dimethyl-11-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6S,7S,11R)-4-[(Z)-[3-(4-methoxyphenyl)-1,3-thiazepan-2-ylidene]amino]-1,9-dimethyl-11-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6S,7S,11R)-4-[(Z)-[3-(4-methoxyphenyl)-1,3-thiazepan-2-ylidene]amino]-1,9-dimethyl-11-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is COc1ccc(N2CCCCS/C2=N\N2C(=O)[C@H]3[C@@H]4C=C(C)[C@@](C)(C[C@@H]4C(C)C)[C@H]3C2=O)cc1.
What is the InChIKey of (1S,2S,6S,7S,11R)-4-[(Z)-[3-(4-methoxyphenyl)-1,3-thiazepan-2-ylidene]amino]-1,9-dimethyl-11-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is SZRBXCXXYLRAOM-CBVBWNOBSA-N. The full InChI is InChI=1S/C27H35N3O3S/c1-16(2)21-15-27(4)17(3)14-20(21)22-23(27)25(32)30(24(22)31)28-26-29(12-6-7-13-34-26)18-8-10-19(33-5)11-9-18/h8-11,14,16,20-23H,6-7,12-13,15H2,1-5H3/b28-26-/t20-,21-,22+,23-,27-/m1/s1.
What are the key properties of (1S,2S,6S,7S,11R)-4-[(Z)-[3-(4-methoxyphenyl)-1,3-thiazepan-2-ylidene]amino]-1,9-dimethyl-11-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1S,2S,6S,7S,11R)-4-[(Z)-[3-(4-methoxyphenyl)-1,3-thiazepan-2-ylidene]amino]-1,9-dimethyl-11-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 481.66 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S,11R)-4-[(Z)-[3-(4-methoxyphenyl)-1,3-thiazepan-2-ylidene]amino]-1,9-dimethyl-11-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 177427065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).