4-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-N-(2,2-dimethoxyethyl)oxan-4-amine

C28H40F2N2O5S — CID 139542349

IUPAC4-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-N-(2,2-dimethoxyethyl)oxan-4-amine
SMILESC=C/C(=C\C=C/C)[C@H]1CC[C@H](C)N(Cc2cc(F)c(C3(NCC(OC)OC)CCOCC3)cc2F)S1(=O)=O
InChIInChI=1S/C28H40F2N2O5S/c1-6-8-9-21(7-2)26-11-10-20(3)32(38(26,33)34)19-22-16-25(30)23(17-24(22)29)28(12-14-37-15-13-28)31-18-27(35-4)36-5/h6-9,16-17,20,26-27,31H,2,10-15,18-19H2,1,3-5H3/b8-6-,21-9+/t20-,26+/m0/s1
InChIKeyVNHZHSCPWXQEPQ-PMQHPHEBSA-N
MW554.70 g/mol
LogP4.55
Rot. Bonds11

About 4-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-N-(2,2-dimethoxyethyl)oxan-4-amine

4-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-N-(2,2-dimethoxyethyl)oxan-4-amine (PubChem CID 139542349) has the molecular formula C28H40F2N2O5S and a molecular weight of 554.70 g/mol. Its IUPAC name is 4-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-N-(2,2-dimethoxyethyl)oxan-4-amine.

Molecular Properties

Compound Name4-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-N-(2,2-dimethoxyethyl)oxan-4-amine
PubChem CID139542349
Molecular FormulaC28H40F2N2O5S
Molecular Weight554.70 g/mol
Exact Mass554.26
IUPAC Name4-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-N-(2,2-dimethoxyethyl)oxan-4-amine
SMILESC=C/C(=C\C=C/C)[C@H]1CC[C@H](C)N(Cc2cc(F)c(C3(NCC(OC)OC)CCOCC3)cc2F)S1(=O)=O
InChIInChI=1S/C28H40F2N2O5S/c1-6-8-9-21(7-2)26-11-10-20(3)32(38(26,33)34)19-22-16-25(30)23(17-24(22)29)28(12-14-37-15-13-28)31-18-27(35-4)36-5/h6-9,16-17,20,26-27,31H,2,10-15,18-19H2,1,3-5H3/b8-6-,21-9+/t20-,26+/m0/s1
InChIKeyVNHZHSCPWXQEPQ-PMQHPHEBSA-N
XLogP4.55
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.70
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-N-(2,2-dimethoxyethyl)oxan-4-amine?
The IUPAC name of 4-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-N-(2,2-dimethoxyethyl)oxan-4-amine (CID 139542349) is 4-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-N-(2,2-dimethoxyethyl)oxan-4-amine.
What is the SMILES notation for 4-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-N-(2,2-dimethoxyethyl)oxan-4-amine?
The canonical SMILES for 4-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-N-(2,2-dimethoxyethyl)oxan-4-amine is C=C/C(=C\C=C/C)[C@H]1CC[C@H](C)N(Cc2cc(F)c(C3(NCC(OC)OC)CCOCC3)cc2F)S1(=O)=O.
What is the InChIKey of 4-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-N-(2,2-dimethoxyethyl)oxan-4-amine?
The InChIKey is VNHZHSCPWXQEPQ-PMQHPHEBSA-N. The full InChI is InChI=1S/C28H40F2N2O5S/c1-6-8-9-21(7-2)26-11-10-20(3)32(38(26,33)34)19-22-16-25(30)23(17-24(22)29)28(12-14-37-15-13-28)31-18-27(35-4)36-5/h6-9,16-17,20,26-27,31H,2,10-15,18-19H2,1,3-5H3/b8-6-,21-9+/t20-,26+/m0/s1.
What are the key properties of 4-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-N-(2,2-dimethoxyethyl)oxan-4-amine?
4-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-N-(2,2-dimethoxyethyl)oxan-4-amine has a molecular weight of 554.70 g/mol, XLogP of 4.55, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-difluoro-4-[[(3S,6R)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-N-(2,2-dimethoxyethyl)oxan-4-amine is sourced from PubChem (CID 139542349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).