7-chloro-6-(5-chloro-1,3-benzodioxol-4-yl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione

C30H26Cl2FN5O5 — CID 163236244

IUPAC7-chloro-6-(5-chloro-1,3-benzodioxol-4-yl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione
SMILESC=CC(=O)N1CC(F)(Cn2c(=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(Cl)ccc5c4OCO5)c(Cl)cc32)C1
InChIInChI=1S/C30H26Cl2FN5O5/c1-5-21(39)36-11-30(33,12-36)13-37-19-10-18(32)24(22-17(31)6-7-20-26(22)43-14-42-20)35-27(19)38(29(41)28(37)40)25-16(4)8-9-34-23(25)15(2)3/h5-10,15H,1,11-14H2,2-4H3
InChIKeyXGOCTGCGXRJDQF-UHFFFAOYSA-N
MW626.47 g/mol
LogP4.81
Rot. Bonds6

About 7-chloro-6-(5-chloro-1,3-benzodioxol-4-yl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione

7-chloro-6-(5-chloro-1,3-benzodioxol-4-yl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione (PubChem CID 163236244) has the molecular formula C30H26Cl2FN5O5 and a molecular weight of 626.47 g/mol. Its IUPAC name is 7-chloro-6-(5-chloro-1,3-benzodioxol-4-yl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione.

Molecular Properties

Compound Name7-chloro-6-(5-chloro-1,3-benzodioxol-4-yl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione
PubChem CID163236244
Molecular FormulaC30H26Cl2FN5O5
Molecular Weight626.47 g/mol
Exact Mass625.13
IUPAC Name7-chloro-6-(5-chloro-1,3-benzodioxol-4-yl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione
SMILESC=CC(=O)N1CC(F)(Cn2c(=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(Cl)ccc5c4OCO5)c(Cl)cc32)C1
InChIInChI=1S/C30H26Cl2FN5O5/c1-5-21(39)36-11-30(33,12-36)13-37-19-10-18(32)24(22-17(31)6-7-20-26(22)43-14-42-20)35-27(19)38(29(41)28(37)40)25-16(4)8-9-34-23(25)15(2)3/h5-10,15H,1,11-14H2,2-4H3
InChIKeyXGOCTGCGXRJDQF-UHFFFAOYSA-N
XLogP4.81
TPSA108.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.47
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-(5-chloro-1,3-benzodioxol-4-yl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione?
The IUPAC name of 7-chloro-6-(5-chloro-1,3-benzodioxol-4-yl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione (CID 163236244) is 7-chloro-6-(5-chloro-1,3-benzodioxol-4-yl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione.
What is the SMILES notation for 7-chloro-6-(5-chloro-1,3-benzodioxol-4-yl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione?
The canonical SMILES for 7-chloro-6-(5-chloro-1,3-benzodioxol-4-yl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione is C=CC(=O)N1CC(F)(Cn2c(=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(Cl)ccc5c4OCO5)c(Cl)cc32)C1.
What is the InChIKey of 7-chloro-6-(5-chloro-1,3-benzodioxol-4-yl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione?
The InChIKey is XGOCTGCGXRJDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2FN5O5/c1-5-21(39)36-11-30(33,12-36)13-37-19-10-18(32)24(22-17(31)6-7-20-26(22)43-14-42-20)35-27(19)38(29(41)28(37)40)25-16(4)8-9-34-23(25)15(2)3/h5-10,15H,1,11-14H2,2-4H3.
What are the key properties of 7-chloro-6-(5-chloro-1,3-benzodioxol-4-yl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione?
7-chloro-6-(5-chloro-1,3-benzodioxol-4-yl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione has a molecular weight of 626.47 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-(5-chloro-1,3-benzodioxol-4-yl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione is sourced from PubChem (CID 163236244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).