9-methoxy-10-(3-oxopiperazine-1-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one

C23H25F3N4O5 — CID 26322102

IUPAC9-methoxy-10-(3-oxopiperazine-1-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
SMILESCOc1cc(=O)n2c(c1C(=O)N1CCNC(=O)C1)CCN(Cc1ccc(OC(F)(F)F)cc1)CC2
InChIInChI=1S/C23H25F3N4O5/c1-34-18-12-20(32)30-11-10-28(13-15-2-4-16(5-3-15)35-23(24,25)26)8-6-17(30)21(18)22(33)29-9-7-27-19(31)14-29/h2-5,12H,6-11,13-14H2,1H3,(H,27,31)
InChIKeyOLNNPKQECBMFSO-UHFFFAOYSA-N
MW494.47 g/mol
LogP1.39
Rot. Bonds5

About 9-methoxy-10-(3-oxopiperazine-1-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one

9-methoxy-10-(3-oxopiperazine-1-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one (PubChem CID 26322102) has the molecular formula C23H25F3N4O5 and a molecular weight of 494.47 g/mol. Its IUPAC name is 9-methoxy-10-(3-oxopiperazine-1-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name9-methoxy-10-(3-oxopiperazine-1-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
PubChem CID26322102
Molecular FormulaC23H25F3N4O5
Molecular Weight494.47 g/mol
Exact Mass494.18
IUPAC Name9-methoxy-10-(3-oxopiperazine-1-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
SMILESCOc1cc(=O)n2c(c1C(=O)N1CCNC(=O)C1)CCN(Cc1ccc(OC(F)(F)F)cc1)CC2
InChIInChI=1S/C23H25F3N4O5/c1-34-18-12-20(32)30-11-10-28(13-15-2-4-16(5-3-15)35-23(24,25)26)8-6-17(30)21(18)22(33)29-9-7-27-19(31)14-29/h2-5,12H,6-11,13-14H2,1H3,(H,27,31)
InChIKeyOLNNPKQECBMFSO-UHFFFAOYSA-N
XLogP1.39
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-10-(3-oxopiperazine-1-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one?
The IUPAC name of 9-methoxy-10-(3-oxopiperazine-1-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one (CID 26322102) is 9-methoxy-10-(3-oxopiperazine-1-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one.
What is the SMILES notation for 9-methoxy-10-(3-oxopiperazine-1-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one?
The canonical SMILES for 9-methoxy-10-(3-oxopiperazine-1-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one is COc1cc(=O)n2c(c1C(=O)N1CCNC(=O)C1)CCN(Cc1ccc(OC(F)(F)F)cc1)CC2.
What is the InChIKey of 9-methoxy-10-(3-oxopiperazine-1-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one?
The InChIKey is OLNNPKQECBMFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O5/c1-34-18-12-20(32)30-11-10-28(13-15-2-4-16(5-3-15)35-23(24,25)26)8-6-17(30)21(18)22(33)29-9-7-27-19(31)14-29/h2-5,12H,6-11,13-14H2,1H3,(H,27,31).
What are the key properties of 9-methoxy-10-(3-oxopiperazine-1-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one?
9-methoxy-10-(3-oxopiperazine-1-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one has a molecular weight of 494.47 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-10-(3-oxopiperazine-1-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one is sourced from PubChem (CID 26322102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).