N-[4-(1,2-dihydropyridin-4-yloxy)-2,5-difluorophenyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-8-methyl-N'-[(E)-pent-1-enyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide

C35H42F2N6O3 — CID 171094697

IUPACN-[4-(1,2-dihydropyridin-4-yloxy)-2,5-difluorophenyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-8-methyl-N'-[(E)-pent-1-enyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide
SMILESCCC/C=C/N=C(/Nc1cc(F)c(OC2=CCNC=C2)cc1F)c1c(C)ccc2c1OCC1CN(C(=O)/C=C/CN(C)C)CCN21
InChIInChI=1S/C35H42F2N6O3/c1-5-6-7-14-39-35(40-29-20-28(37)31(21-27(29)36)46-26-12-15-38-16-13-26)33-24(2)10-11-30-34(33)45-23-25-22-42(18-19-43(25)30)32(44)9-8-17-41(3)4/h7-15,20-21,25,38H,5-6,16-19,22-23H2,1-4H3,(H,39,40)/b9-8+,14-7+
InChIKeyMSUNDQFVQHKABT-LVUXXWOXSA-N
MW632.76 g/mol
LogP5.35
Rot. Bonds10

About N-[4-(1,2-dihydropyridin-4-yloxy)-2,5-difluorophenyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-8-methyl-N'-[(E)-pent-1-enyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide

N-[4-(1,2-dihydropyridin-4-yloxy)-2,5-difluorophenyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-8-methyl-N'-[(E)-pent-1-enyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide (PubChem CID 171094697) has the molecular formula C35H42F2N6O3 and a molecular weight of 632.76 g/mol. Its IUPAC name is N-[4-(1,2-dihydropyridin-4-yloxy)-2,5-difluorophenyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-8-methyl-N'-[(E)-pent-1-enyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide.

Molecular Properties

Compound NameN-[4-(1,2-dihydropyridin-4-yloxy)-2,5-difluorophenyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-8-methyl-N'-[(E)-pent-1-enyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide
PubChem CID171094697
Molecular FormulaC35H42F2N6O3
Molecular Weight632.76 g/mol
Exact Mass632.33
IUPAC NameN-[4-(1,2-dihydropyridin-4-yloxy)-2,5-difluorophenyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-8-methyl-N'-[(E)-pent-1-enyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide
SMILESCCC/C=C/N=C(/Nc1cc(F)c(OC2=CCNC=C2)cc1F)c1c(C)ccc2c1OCC1CN(C(=O)/C=C/CN(C)C)CCN21
InChIInChI=1S/C35H42F2N6O3/c1-5-6-7-14-39-35(40-29-20-28(37)31(21-27(29)36)46-26-12-15-38-16-13-26)33-24(2)10-11-30-34(33)45-23-25-22-42(18-19-43(25)30)32(44)9-8-17-41(3)4/h7-15,20-21,25,38H,5-6,16-19,22-23H2,1-4H3,(H,39,40)/b9-8+,14-7+
InChIKeyMSUNDQFVQHKABT-LVUXXWOXSA-N
XLogP5.35
TPSA81.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.76
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,2-dihydropyridin-4-yloxy)-2,5-difluorophenyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-8-methyl-N'-[(E)-pent-1-enyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide?
The IUPAC name of N-[4-(1,2-dihydropyridin-4-yloxy)-2,5-difluorophenyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-8-methyl-N'-[(E)-pent-1-enyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide (CID 171094697) is N-[4-(1,2-dihydropyridin-4-yloxy)-2,5-difluorophenyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-8-methyl-N'-[(E)-pent-1-enyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide.
What is the SMILES notation for N-[4-(1,2-dihydropyridin-4-yloxy)-2,5-difluorophenyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-8-methyl-N'-[(E)-pent-1-enyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide?
The canonical SMILES for N-[4-(1,2-dihydropyridin-4-yloxy)-2,5-difluorophenyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-8-methyl-N'-[(E)-pent-1-enyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide is CCC/C=C/N=C(/Nc1cc(F)c(OC2=CCNC=C2)cc1F)c1c(C)ccc2c1OCC1CN(C(=O)/C=C/CN(C)C)CCN21.
What is the InChIKey of N-[4-(1,2-dihydropyridin-4-yloxy)-2,5-difluorophenyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-8-methyl-N'-[(E)-pent-1-enyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide?
The InChIKey is MSUNDQFVQHKABT-LVUXXWOXSA-N. The full InChI is InChI=1S/C35H42F2N6O3/c1-5-6-7-14-39-35(40-29-20-28(37)31(21-27(29)36)46-26-12-15-38-16-13-26)33-24(2)10-11-30-34(33)45-23-25-22-42(18-19-43(25)30)32(44)9-8-17-41(3)4/h7-15,20-21,25,38H,5-6,16-19,22-23H2,1-4H3,(H,39,40)/b9-8+,14-7+.
What are the key properties of N-[4-(1,2-dihydropyridin-4-yloxy)-2,5-difluorophenyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-8-methyl-N'-[(E)-pent-1-enyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide?
N-[4-(1,2-dihydropyridin-4-yloxy)-2,5-difluorophenyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-8-methyl-N'-[(E)-pent-1-enyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide has a molecular weight of 632.76 g/mol, XLogP of 5.35, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,2-dihydropyridin-4-yloxy)-2,5-difluorophenyl]-3-[(E)-4-(dimethylamino)but-2-enoyl]-8-methyl-N'-[(E)-pent-1-enyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-7-carboximidamide is sourced from PubChem (CID 171094697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).