methyl 3-[3-(dimethylamino)benzoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

C26H28N4O5 — CID 42172222

IUPACmethyl 3-[3-(dimethylamino)benzoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(C(=O)c1cccc(N(C)C)c1)CC2
InChIInChI=1S/C26H28N4O5/c1-28(2)20-8-4-7-19(14-20)25(32)29-11-9-21-24(26(33)34-3)22(15-23(31)30(21)13-12-29)35-17-18-6-5-10-27-16-18/h4-8,10,14-16H,9,11-13,17H2,1-3H3
InChIKeyIZSIZQDQUCLKBK-UHFFFAOYSA-N
MW476.53 g/mol
LogP2.37
Rot. Bonds6

About methyl 3-[3-(dimethylamino)benzoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

methyl 3-[3-(dimethylamino)benzoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (PubChem CID 42172222) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is methyl 3-[3-(dimethylamino)benzoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(dimethylamino)benzoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
PubChem CID42172222
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Namemethyl 3-[3-(dimethylamino)benzoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
SMILESCOC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(C(=O)c1cccc(N(C)C)c1)CC2
InChIInChI=1S/C26H28N4O5/c1-28(2)20-8-4-7-19(14-20)25(32)29-11-9-21-24(26(33)34-3)22(15-23(31)30(21)13-12-29)35-17-18-6-5-10-27-16-18/h4-8,10,14-16H,9,11-13,17H2,1-3H3
InChIKeyIZSIZQDQUCLKBK-UHFFFAOYSA-N
XLogP2.37
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(dimethylamino)benzoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The IUPAC name of methyl 3-[3-(dimethylamino)benzoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate (CID 42172222) is methyl 3-[3-(dimethylamino)benzoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate.
What is the SMILES notation for methyl 3-[3-(dimethylamino)benzoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The canonical SMILES for methyl 3-[3-(dimethylamino)benzoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(C(=O)c1cccc(N(C)C)c1)CC2.
What is the InChIKey of methyl 3-[3-(dimethylamino)benzoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
The InChIKey is IZSIZQDQUCLKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-28(2)20-8-4-7-19(14-20)25(32)29-11-9-21-24(26(33)34-3)22(15-23(31)30(21)13-12-29)35-17-18-6-5-10-27-16-18/h4-8,10,14-16H,9,11-13,17H2,1-3H3.
What are the key properties of methyl 3-[3-(dimethylamino)benzoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate?
methyl 3-[3-(dimethylamino)benzoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate has a molecular weight of 476.53 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(dimethylamino)benzoyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate is sourced from PubChem (CID 42172222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).