1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-2,8,8-trimethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-6-yl]pyrrolidin-1-yl]propan-1-one

C29H34F3N5O3 — CID 172807321

IUPAC1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-2,8,8-trimethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-6-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(N2c3cc4c(N[C@H](C)c5cccc(C(F)F)c5F)nc(C)nc4cc3OC(C)(C)C2O)C1
InChIInChI=1S/C29H34F3N5O3/c1-6-24(38)36-11-10-17(14-36)37-22-12-20-21(13-23(22)40-29(4,5)28(37)39)34-16(3)35-27(20)33-15(2)18-8-7-9-19(25(18)30)26(31)32/h7-9,12-13,15,17,26,28,39H,6,10-11,14H2,1-5H3,(H,33,34,35)/t15-,17?,28?/m1/s1
InChIKeyRRPMHFNXIKYJAN-SDLXZWLTSA-N
MW557.62 g/mol
LogP5.49
Rot. Bonds6

About 1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-2,8,8-trimethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-6-yl]pyrrolidin-1-yl]propan-1-one

1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-2,8,8-trimethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-6-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 172807321) has the molecular formula C29H34F3N5O3 and a molecular weight of 557.62 g/mol. Its IUPAC name is 1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-2,8,8-trimethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-6-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-2,8,8-trimethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-6-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID172807321
Molecular FormulaC29H34F3N5O3
Molecular Weight557.62 g/mol
Exact Mass557.26
IUPAC Name1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-2,8,8-trimethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-6-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(N2c3cc4c(N[C@H](C)c5cccc(C(F)F)c5F)nc(C)nc4cc3OC(C)(C)C2O)C1
InChIInChI=1S/C29H34F3N5O3/c1-6-24(38)36-11-10-17(14-36)37-22-12-20-21(13-23(22)40-29(4,5)28(37)39)34-16(3)35-27(20)33-15(2)18-8-7-9-19(25(18)30)26(31)32/h7-9,12-13,15,17,26,28,39H,6,10-11,14H2,1-5H3,(H,33,34,35)/t15-,17?,28?/m1/s1
InChIKeyRRPMHFNXIKYJAN-SDLXZWLTSA-N
XLogP5.49
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.62
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-2,8,8-trimethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-6-yl]pyrrolidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-2,8,8-trimethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-6-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-2,8,8-trimethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-6-yl]pyrrolidin-1-yl]propan-1-one (CID 172807321) is 1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-2,8,8-trimethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-6-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-2,8,8-trimethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-6-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-2,8,8-trimethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-6-yl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC(N2c3cc4c(N[C@H](C)c5cccc(C(F)F)c5F)nc(C)nc4cc3OC(C)(C)C2O)C1.
What is the InChIKey of 1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-2,8,8-trimethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-6-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is RRPMHFNXIKYJAN-SDLXZWLTSA-N. The full InChI is InChI=1S/C29H34F3N5O3/c1-6-24(38)36-11-10-17(14-36)37-22-12-20-21(13-23(22)40-29(4,5)28(37)39)34-16(3)35-27(20)33-15(2)18-8-7-9-19(25(18)30)26(31)32/h7-9,12-13,15,17,26,28,39H,6,10-11,14H2,1-5H3,(H,33,34,35)/t15-,17?,28?/m1/s1.
What are the key properties of 1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-2,8,8-trimethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-6-yl]pyrrolidin-1-yl]propan-1-one?
1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-2,8,8-trimethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-6-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 557.62 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-hydroxy-2,8,8-trimethyl-7H-pyrimido[5,4-g][1,4]benzoxazin-6-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 172807321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).