N-[4-(8-methyl-7-propanoyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]propanamide

C23H25N3O4 — CID 3072683

IUPACN-[4-(8-methyl-7-propanoyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C2=NN(C(=O)CC)C(C)Cc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C23H25N3O4/c1-4-21(27)24-17-8-6-15(7-9-17)23-18-12-20-19(29-13-30-20)11-16(18)10-14(3)26(25-23)22(28)5-2/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,24,27)
InChIKeyKXSOVXOKIJTMIP-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.70
Rot. Bonds4

About N-[4-(8-methyl-7-propanoyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]propanamide

N-[4-(8-methyl-7-propanoyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]propanamide (PubChem CID 3072683) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[4-(8-methyl-7-propanoyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]propanamide.

Molecular Properties

Compound NameN-[4-(8-methyl-7-propanoyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]propanamide
PubChem CID3072683
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC NameN-[4-(8-methyl-7-propanoyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C2=NN(C(=O)CC)C(C)Cc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C23H25N3O4/c1-4-21(27)24-17-8-6-15(7-9-17)23-18-12-20-19(29-13-30-20)11-16(18)10-14(3)26(25-23)22(28)5-2/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,24,27)
InChIKeyKXSOVXOKIJTMIP-UHFFFAOYSA-N
XLogP3.70
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(8-methyl-7-propanoyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]propanamide?
The IUPAC name of N-[4-(8-methyl-7-propanoyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]propanamide (CID 3072683) is N-[4-(8-methyl-7-propanoyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]propanamide.
What is the SMILES notation for N-[4-(8-methyl-7-propanoyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]propanamide?
The canonical SMILES for N-[4-(8-methyl-7-propanoyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]propanamide is CCC(=O)Nc1ccc(C2=NN(C(=O)CC)C(C)Cc3cc4c(cc32)OCO4)cc1.
What is the InChIKey of N-[4-(8-methyl-7-propanoyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]propanamide?
The InChIKey is KXSOVXOKIJTMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-4-21(27)24-17-8-6-15(7-9-17)23-18-12-20-19(29-13-30-20)11-16(18)10-14(3)26(25-23)22(28)5-2/h6-9,11-12,14H,4-5,10,13H2,1-3H3,(H,24,27).
What are the key properties of N-[4-(8-methyl-7-propanoyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]propanamide?
N-[4-(8-methyl-7-propanoyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]propanamide has a molecular weight of 407.47 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(8-methyl-7-propanoyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]propanamide is sourced from PubChem (CID 3072683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).