tert-butyl 8-methyl-7-[7-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C31H40N8O4 — CID 170324416

IUPACtert-butyl 8-methyl-7-[7-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCc1c(N2CCc3cnc(Nc4cc5n(n4)CC(=O)N(C(C)C)CC5)cc3C2)cnc2c1N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C31H40N8O4/c1-19(2)37-10-8-23-14-26(35-39(23)18-27(37)40)34-25-13-22-17-36(9-7-21(22)15-32-25)24-16-33-29-28(20(24)3)38(11-12-42-29)30(41)43-31(4,5)6/h13-16,19H,7-12,17-18H2,1-6H3,(H,32,34,35)
InChIKeyZAOHZFIHJPLZLB-UHFFFAOYSA-N
MW588.71 g/mol
LogP4.21
Rot. Bonds4

About tert-butyl 8-methyl-7-[7-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl 8-methyl-7-[7-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 170324416) has the molecular formula C31H40N8O4 and a molecular weight of 588.71 g/mol. Its IUPAC name is tert-butyl 8-methyl-7-[7-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-methyl-7-[7-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
PubChem CID170324416
Molecular FormulaC31H40N8O4
Molecular Weight588.71 g/mol
Exact Mass588.32
IUPAC Nametert-butyl 8-methyl-7-[7-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCc1c(N2CCc3cnc(Nc4cc5n(n4)CC(=O)N(C(C)C)CC5)cc3C2)cnc2c1N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C31H40N8O4/c1-19(2)37-10-8-23-14-26(35-39(23)18-27(37)40)34-25-13-22-17-36(9-7-21(22)15-32-25)24-16-33-29-28(20(24)3)38(11-12-42-29)30(41)43-31(4,5)6/h13-16,19H,7-12,17-18H2,1-6H3,(H,32,34,35)
InChIKeyZAOHZFIHJPLZLB-UHFFFAOYSA-N
XLogP4.21
TPSA117.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.71
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 8-methyl-7-[7-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-methyl-7-[7-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The IUPAC name of tert-butyl 8-methyl-7-[7-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 170324416) is tert-butyl 8-methyl-7-[7-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.
What is the SMILES notation for tert-butyl 8-methyl-7-[7-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The canonical SMILES for tert-butyl 8-methyl-7-[7-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is Cc1c(N2CCc3cnc(Nc4cc5n(n4)CC(=O)N(C(C)C)CC5)cc3C2)cnc2c1N(C(=O)OC(C)(C)C)CCO2.
What is the InChIKey of tert-butyl 8-methyl-7-[7-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The InChIKey is ZAOHZFIHJPLZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O4/c1-19(2)37-10-8-23-14-26(35-39(23)18-27(37)40)34-25-13-22-17-36(9-7-21(22)15-32-25)24-16-33-29-28(20(24)3)38(11-12-42-29)30(41)43-31(4,5)6/h13-16,19H,7-12,17-18H2,1-6H3,(H,32,34,35).
What are the key properties of tert-butyl 8-methyl-7-[7-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
tert-butyl 8-methyl-7-[7-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 588.71 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-methyl-7-[7-[(7-oxo-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-2-yl)amino]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 170324416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).