1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[(2,8,8-trimethyl-7-morpholin-4-ylpyrimido[5,4-g][1,4]benzoxazin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol

C29H34F3N5O3 — CID 156547861

IUPAC1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[(2,8,8-trimethyl-7-morpholin-4-ylpyrimido[5,4-g][1,4]benzoxazin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc3c(cc2n1)OC(C)(C)C(N1CCOCC1)=N3
InChIInChI=1S/C29H34F3N5O3/c1-16(18-8-7-9-20(24(18)30)29(31,32)28(5,6)38)33-25-19-14-22-23(15-21(19)34-17(2)35-25)40-27(3,4)26(36-22)37-10-12-39-13-11-37/h7-9,14-16,38H,10-13H2,1-6H3,(H,33,34,35)/t16-/m1/s1
InChIKeyQMEQHXPGAAKFCJ-MRXNPFEDSA-N
MW557.62 g/mol
LogP5.65
Rot. Bonds5

About 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[(2,8,8-trimethyl-7-morpholin-4-ylpyrimido[5,4-g][1,4]benzoxazin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol

1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[(2,8,8-trimethyl-7-morpholin-4-ylpyrimido[5,4-g][1,4]benzoxazin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol (PubChem CID 156547861) has the molecular formula C29H34F3N5O3 and a molecular weight of 557.62 g/mol. Its IUPAC name is 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[(2,8,8-trimethyl-7-morpholin-4-ylpyrimido[5,4-g][1,4]benzoxazin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[(2,8,8-trimethyl-7-morpholin-4-ylpyrimido[5,4-g][1,4]benzoxazin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol
PubChem CID156547861
Molecular FormulaC29H34F3N5O3
Molecular Weight557.62 g/mol
Exact Mass557.26
IUPAC Name1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[(2,8,8-trimethyl-7-morpholin-4-ylpyrimido[5,4-g][1,4]benzoxazin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc3c(cc2n1)OC(C)(C)C(N1CCOCC1)=N3
InChIInChI=1S/C29H34F3N5O3/c1-16(18-8-7-9-20(24(18)30)29(31,32)28(5,6)38)33-25-19-14-22-23(15-21(19)34-17(2)35-25)40-27(3,4)26(36-22)37-10-12-39-13-11-37/h7-9,14-16,38H,10-13H2,1-6H3,(H,33,34,35)/t16-/m1/s1
InChIKeyQMEQHXPGAAKFCJ-MRXNPFEDSA-N
XLogP5.65
TPSA92.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.62
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[(2,8,8-trimethyl-7-morpholin-4-ylpyrimido[5,4-g][1,4]benzoxazin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[(2,8,8-trimethyl-7-morpholin-4-ylpyrimido[5,4-g][1,4]benzoxazin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol?
The IUPAC name of 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[(2,8,8-trimethyl-7-morpholin-4-ylpyrimido[5,4-g][1,4]benzoxazin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol (CID 156547861) is 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[(2,8,8-trimethyl-7-morpholin-4-ylpyrimido[5,4-g][1,4]benzoxazin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol.
What is the SMILES notation for 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[(2,8,8-trimethyl-7-morpholin-4-ylpyrimido[5,4-g][1,4]benzoxazin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol?
The canonical SMILES for 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[(2,8,8-trimethyl-7-morpholin-4-ylpyrimido[5,4-g][1,4]benzoxazin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol is Cc1nc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc3c(cc2n1)OC(C)(C)C(N1CCOCC1)=N3.
What is the InChIKey of 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[(2,8,8-trimethyl-7-morpholin-4-ylpyrimido[5,4-g][1,4]benzoxazin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol?
The InChIKey is QMEQHXPGAAKFCJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H34F3N5O3/c1-16(18-8-7-9-20(24(18)30)29(31,32)28(5,6)38)33-25-19-14-22-23(15-21(19)34-17(2)35-25)40-27(3,4)26(36-22)37-10-12-39-13-11-37/h7-9,14-16,38H,10-13H2,1-6H3,(H,33,34,35)/t16-/m1/s1.
What are the key properties of 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[(2,8,8-trimethyl-7-morpholin-4-ylpyrimido[5,4-g][1,4]benzoxazin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol?
1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[(2,8,8-trimethyl-7-morpholin-4-ylpyrimido[5,4-g][1,4]benzoxazin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol has a molecular weight of 557.62 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-1-[2-fluoro-3-[(1R)-1-[(2,8,8-trimethyl-7-morpholin-4-ylpyrimido[5,4-g][1,4]benzoxazin-4-yl)amino]ethyl]phenyl]-2-methylpropan-2-ol is sourced from PubChem (CID 156547861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).