N-[(3S,4S)-3-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]oxan-4-yl]prop-2-enamide

C25H24F2N6O4 — CID 138583757

IUPACN-[(3S,4S)-3-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]oxan-4-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)c3nccn3c2n1
InChIInChI=1S/C25H24F2N6O4/c1-4-19(34)30-15-5-8-37-12-16(15)31-25-29-11-13-9-14(24-28-6-7-33(24)23(13)32-25)20-21(26)17(35-2)10-18(36-3)22(20)27/h4,6-7,9-11,15-16H,1,5,8,12H2,2-3H3,(H,30,34)(H,29,31,32)/t15-,16+/m0/s1
InChIKeyTXCUKSOHFOAOGJ-JKSUJKDBSA-N
MW510.50 g/mol
LogP3.11
Rot. Bonds7

About N-[(3S,4S)-3-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]oxan-4-yl]prop-2-enamide

N-[(3S,4S)-3-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]oxan-4-yl]prop-2-enamide (PubChem CID 138583757) has the molecular formula C25H24F2N6O4 and a molecular weight of 510.50 g/mol. Its IUPAC name is N-[(3S,4S)-3-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]oxan-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3S,4S)-3-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]oxan-4-yl]prop-2-enamide
PubChem CID138583757
Molecular FormulaC25H24F2N6O4
Molecular Weight510.50 g/mol
Exact Mass510.18
IUPAC NameN-[(3S,4S)-3-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]oxan-4-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)c3nccn3c2n1
InChIInChI=1S/C25H24F2N6O4/c1-4-19(34)30-15-5-8-37-12-16(15)31-25-29-11-13-9-14(24-28-6-7-33(24)23(13)32-25)20-21(26)17(35-2)10-18(36-3)22(20)27/h4,6-7,9-11,15-16H,1,5,8,12H2,2-3H3,(H,30,34)(H,29,31,32)/t15-,16+/m0/s1
InChIKeyTXCUKSOHFOAOGJ-JKSUJKDBSA-N
XLogP3.11
TPSA111.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.50
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(3S,4S)-3-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]oxan-4-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-3-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]oxan-4-yl]prop-2-enamide?
The IUPAC name of N-[(3S,4S)-3-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]oxan-4-yl]prop-2-enamide (CID 138583757) is N-[(3S,4S)-3-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]oxan-4-yl]prop-2-enamide.
What is the SMILES notation for N-[(3S,4S)-3-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]oxan-4-yl]prop-2-enamide?
The canonical SMILES for N-[(3S,4S)-3-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]oxan-4-yl]prop-2-enamide is C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)c3nccn3c2n1.
What is the InChIKey of N-[(3S,4S)-3-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]oxan-4-yl]prop-2-enamide?
The InChIKey is TXCUKSOHFOAOGJ-JKSUJKDBSA-N. The full InChI is InChI=1S/C25H24F2N6O4/c1-4-19(34)30-15-5-8-37-12-16(15)31-25-29-11-13-9-14(24-28-6-7-33(24)23(13)32-25)20-21(26)17(35-2)10-18(36-3)22(20)27/h4,6-7,9-11,15-16H,1,5,8,12H2,2-3H3,(H,30,34)(H,29,31,32)/t15-,16+/m0/s1.
What are the key properties of N-[(3S,4S)-3-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]oxan-4-yl]prop-2-enamide?
N-[(3S,4S)-3-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]oxan-4-yl]prop-2-enamide has a molecular weight of 510.50 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-3-[[7-(2,6-difluoro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]oxan-4-yl]prop-2-enamide is sourced from PubChem (CID 138583757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).