6-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-4-methyl-3H-1,3-benzoxazol-2-one

C27H28N6O5 — CID 46244060

IUPAC6-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-4-methyl-3H-1,3-benzoxazol-2-one
SMILESCOc1ccc2c(c1)CCN(C1CCN(c3cc(Oc4cc(C)c5[nH]c(=O)oc5c4)ncn3)CC1)C(=O)N2
InChIInChI=1S/C27H28N6O5/c1-16-11-20(13-22-25(16)31-27(35)38-22)37-24-14-23(28-15-29-24)32-8-6-18(7-9-32)33-10-5-17-12-19(36-2)3-4-21(17)30-26(33)34/h3-4,11-15,18H,5-10H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyFPFIJNHALKOQOX-UHFFFAOYSA-N
MW516.56 g/mol
LogP4.08
Rot. Bonds5

About 6-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-4-methyl-3H-1,3-benzoxazol-2-one

6-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-4-methyl-3H-1,3-benzoxazol-2-one (PubChem CID 46244060) has the molecular formula C27H28N6O5 and a molecular weight of 516.56 g/mol. Its IUPAC name is 6-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-4-methyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-4-methyl-3H-1,3-benzoxazol-2-one
PubChem CID46244060
Molecular FormulaC27H28N6O5
Molecular Weight516.56 g/mol
Exact Mass516.21
IUPAC Name6-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-4-methyl-3H-1,3-benzoxazol-2-one
SMILESCOc1ccc2c(c1)CCN(C1CCN(c3cc(Oc4cc(C)c5[nH]c(=O)oc5c4)ncn3)CC1)C(=O)N2
InChIInChI=1S/C27H28N6O5/c1-16-11-20(13-22-25(16)31-27(35)38-22)37-24-14-23(28-15-29-24)32-8-6-18(7-9-32)33-10-5-17-12-19(36-2)3-4-21(17)30-26(33)34/h3-4,11-15,18H,5-10H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyFPFIJNHALKOQOX-UHFFFAOYSA-N
XLogP4.08
TPSA125.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-4-methyl-3H-1,3-benzoxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-4-methyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-4-methyl-3H-1,3-benzoxazol-2-one (CID 46244060) is 6-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-4-methyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-4-methyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-4-methyl-3H-1,3-benzoxazol-2-one is COc1ccc2c(c1)CCN(C1CCN(c3cc(Oc4cc(C)c5[nH]c(=O)oc5c4)ncn3)CC1)C(=O)N2.
What is the InChIKey of 6-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-4-methyl-3H-1,3-benzoxazol-2-one?
The InChIKey is FPFIJNHALKOQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O5/c1-16-11-20(13-22-25(16)31-27(35)38-22)37-24-14-23(28-15-29-24)32-8-6-18(7-9-32)33-10-5-17-12-19(36-2)3-4-21(17)30-26(33)34/h3-4,11-15,18H,5-10H2,1-2H3,(H,30,34)(H,31,35).
What are the key properties of 6-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-4-methyl-3H-1,3-benzoxazol-2-one?
6-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-4-methyl-3H-1,3-benzoxazol-2-one has a molecular weight of 516.56 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidin-4-yl]oxy-4-methyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 46244060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).