7-[(1R,4R)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

C28H24FN7O4 — CID 59801938

IUPAC7-[(1R,4R)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3ncnc4c(C(=O)N5C[C@H]6C[C@@H]5CN6c5cccc(F)c5)c[nH]c34)cc2N1
InChIInChI=1S/C28H24FN7O4/c29-16-2-1-3-17(7-16)35-11-19-8-18(35)12-36(19)28(39)20-10-30-25-24(20)32-14-33-26(25)27(38)31-9-15-4-5-22-21(6-15)34-23(37)13-40-22/h1-7,10,14,18-19,30H,8-9,11-13H2,(H,31,38)(H,34,37)/t18-,19-/m1/s1
InChIKeyYKATXOQCQYEBLK-RTBURBONSA-N
MW541.54 g/mol
LogP2.46
Rot. Bonds5

About 7-[(1R,4R)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

7-[(1R,4R)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 59801938) has the molecular formula C28H24FN7O4 and a molecular weight of 541.54 g/mol. Its IUPAC name is 7-[(1R,4R)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name7-[(1R,4R)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
PubChem CID59801938
Molecular FormulaC28H24FN7O4
Molecular Weight541.54 g/mol
Exact Mass541.19
IUPAC Name7-[(1R,4R)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3ncnc4c(C(=O)N5C[C@H]6C[C@@H]5CN6c5cccc(F)c5)c[nH]c34)cc2N1
InChIInChI=1S/C28H24FN7O4/c29-16-2-1-3-17(7-16)35-11-19-8-18(35)12-36(19)28(39)20-10-30-25-24(20)32-14-33-26(25)27(38)31-9-15-4-5-22-21(6-15)34-23(37)13-40-22/h1-7,10,14,18-19,30H,8-9,11-13H2,(H,31,38)(H,34,37)/t18-,19-/m1/s1
InChIKeyYKATXOQCQYEBLK-RTBURBONSA-N
XLogP2.46
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.54
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-[(1R,4R)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide with MolForge

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Related Compounds

1,3-dimethyl-6-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 44451491
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-imidazo[4,5-c]pyridin-4-yl)methanone
CID 90298275
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(1H-imidazo[4,5-c]pyridin-4-yl)methanone
CID 144671360
US10660876, Cmpd No. 71
CID 118322579
N-[2-(2-methoxyethoxy)-5-(12-oxo-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-4-yl)phenyl]prop-2-enamide
CID 86300315
4-(4-Prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)-3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one
CID 86300602
N-[2-(2-methoxyethoxy)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)pyrimidin-2-yl]phenyl]prop-2-enamide
CID 86301992
7-[2-(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-4-yl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 117611255
2-[2-(4-Prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 117611285
N-[7-[bis(pyridin-2-ylmethyl)amino]-7-oxoheptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 177376034
N-[7-[bis(pyridin-2-ylmethyl)amino]heptyl]-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 177376043
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 24872119

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,4R)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of 7-[(1R,4R)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 59801938) is 7-[(1R,4R)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 7-[(1R,4R)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for 7-[(1R,4R)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is O=C1COc2ccc(CNC(=O)c3ncnc4c(C(=O)N5C[C@H]6C[C@@H]5CN6c5cccc(F)c5)c[nH]c34)cc2N1.
What is the InChIKey of 7-[(1R,4R)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is YKATXOQCQYEBLK-RTBURBONSA-N. The full InChI is InChI=1S/C28H24FN7O4/c29-16-2-1-3-17(7-16)35-11-19-8-18(35)12-36(19)28(39)20-10-30-25-24(20)32-14-33-26(25)27(38)31-9-15-4-5-22-21(6-15)34-23(37)13-40-22/h1-7,10,14,18-19,30H,8-9,11-13H2,(H,31,38)(H,34,37)/t18-,19-/m1/s1.
What are the key properties of 7-[(1R,4R)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
7-[(1R,4R)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 541.54 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,4R)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 59801938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).