(3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[2-(1-prop-2-enoylazetidin-3-yl)pyrimidin-4-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione

C31H29F4N7O3 — CID 176826777

IUPAC(3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[2-(1-prop-2-enoylazetidin-3-yl)pyrimidin-4-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
SMILESC=CC(=O)N1CC(c2nccc(CN3C[C@H]4CC(=O)N(c5cc(C(F)(F)F)cc(C)n5)[C@@H]4C(=O)N(C)c4cccc(F)c43)n2)C1
InChIInChI=1S/C31H29F4N7O3/c1-4-25(43)40-14-19(15-40)29-36-9-8-21(38-29)16-41-13-18-11-26(44)42(24-12-20(31(33,34)35)10-17(2)37-24)27(18)30(45)39(3)23-7-5-6-22(32)28(23)41/h4-10,12,18-19,27H,1,11,13-16H2,2-3H3/t18-,27+/m1/s1
InChIKeyLPECHQUSTCCUTG-CLYVBNDRSA-N
MW623.61 g/mol
LogP3.85
Rot. Bonds5

About (3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[2-(1-prop-2-enoylazetidin-3-yl)pyrimidin-4-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione

(3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[2-(1-prop-2-enoylazetidin-3-yl)pyrimidin-4-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione (PubChem CID 176826777) has the molecular formula C31H29F4N7O3 and a molecular weight of 623.61 g/mol. Its IUPAC name is (3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[2-(1-prop-2-enoylazetidin-3-yl)pyrimidin-4-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione.

Molecular Properties

Compound Name(3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[2-(1-prop-2-enoylazetidin-3-yl)pyrimidin-4-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
PubChem CID176826777
Molecular FormulaC31H29F4N7O3
Molecular Weight623.61 g/mol
Exact Mass623.23
IUPAC Name(3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[2-(1-prop-2-enoylazetidin-3-yl)pyrimidin-4-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione
SMILESC=CC(=O)N1CC(c2nccc(CN3C[C@H]4CC(=O)N(c5cc(C(F)(F)F)cc(C)n5)[C@@H]4C(=O)N(C)c4cccc(F)c43)n2)C1
InChIInChI=1S/C31H29F4N7O3/c1-4-25(43)40-14-19(15-40)29-36-9-8-21(38-29)16-41-13-18-11-26(44)42(24-12-20(31(33,34)35)10-17(2)37-24)27(18)30(45)39(3)23-7-5-6-22(32)28(23)41/h4-10,12,18-19,27H,1,11,13-16H2,2-3H3/t18-,27+/m1/s1
InChIKeyLPECHQUSTCCUTG-CLYVBNDRSA-N
XLogP3.85
TPSA102.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.61
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[2-(1-prop-2-enoylazetidin-3-yl)pyrimidin-4-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?
The IUPAC name of (3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[2-(1-prop-2-enoylazetidin-3-yl)pyrimidin-4-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione (CID 176826777) is (3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[2-(1-prop-2-enoylazetidin-3-yl)pyrimidin-4-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione.
What is the SMILES notation for (3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[2-(1-prop-2-enoylazetidin-3-yl)pyrimidin-4-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?
The canonical SMILES for (3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[2-(1-prop-2-enoylazetidin-3-yl)pyrimidin-4-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione is C=CC(=O)N1CC(c2nccc(CN3C[C@H]4CC(=O)N(c5cc(C(F)(F)F)cc(C)n5)[C@@H]4C(=O)N(C)c4cccc(F)c43)n2)C1.
What is the InChIKey of (3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[2-(1-prop-2-enoylazetidin-3-yl)pyrimidin-4-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?
The InChIKey is LPECHQUSTCCUTG-CLYVBNDRSA-N. The full InChI is InChI=1S/C31H29F4N7O3/c1-4-25(43)40-14-19(15-40)29-36-9-8-21(38-29)16-41-13-18-11-26(44)42(24-12-20(31(33,34)35)10-17(2)37-24)27(18)30(45)39(3)23-7-5-6-22(32)28(23)41/h4-10,12,18-19,27H,1,11,13-16H2,2-3H3/t18-,27+/m1/s1.
What are the key properties of (3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[2-(1-prop-2-enoylazetidin-3-yl)pyrimidin-4-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione?
(3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[2-(1-prop-2-enoylazetidin-3-yl)pyrimidin-4-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione has a molecular weight of 623.61 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,11aS)-6-fluoro-10-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-[[2-(1-prop-2-enoylazetidin-3-yl)pyrimidin-4-yl]methyl]-3,3a,4,11a-tetrahydropyrrolo[3,2-c][1,6]benzodiazocine-2,11-dione is sourced from PubChem (CID 176826777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).