1-[1-(1-adamantylmethyl)-7-fluoro-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea

C33H40FN5O4 — CID 19700615

IUPAC1-[1-(1-adamantylmethyl)-7-fluoro-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1C(=O)N(CCN2CCOCC2)c2cc(F)ccc2N(CC23CC4CC(CC(C4)C2)C3)C1=O
InChIInChI=1S/C33H40FN5O4/c34-25-6-7-27-28(17-25)38(9-8-37-10-12-43-13-11-37)30(40)29(36-32(42)35-26-4-2-1-3-5-26)31(41)39(27)21-33-18-22-14-23(19-33)16-24(15-22)20-33/h1-7,17,22-24,29H,8-16,18-21H2,(H2,35,36,42)
InChIKeyBLDKSPMUUHPOSY-UHFFFAOYSA-N
MW589.71 g/mol
LogP4.24
Rot. Bonds7

About 1-[1-(1-adamantylmethyl)-7-fluoro-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea

1-[1-(1-adamantylmethyl)-7-fluoro-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea (PubChem CID 19700615) has the molecular formula C33H40FN5O4 and a molecular weight of 589.71 g/mol. Its IUPAC name is 1-[1-(1-adamantylmethyl)-7-fluoro-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-(1-adamantylmethyl)-7-fluoro-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea
PubChem CID19700615
Molecular FormulaC33H40FN5O4
Molecular Weight589.71 g/mol
Exact Mass589.31
IUPAC Name1-[1-(1-adamantylmethyl)-7-fluoro-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1C(=O)N(CCN2CCOCC2)c2cc(F)ccc2N(CC23CC4CC(CC(C4)C2)C3)C1=O
InChIInChI=1S/C33H40FN5O4/c34-25-6-7-27-28(17-25)38(9-8-37-10-12-43-13-11-37)30(40)29(36-32(42)35-26-4-2-1-3-5-26)31(41)39(27)21-33-18-22-14-23(19-33)16-24(15-22)20-33/h1-7,17,22-24,29H,8-16,18-21H2,(H2,35,36,42)
InChIKeyBLDKSPMUUHPOSY-UHFFFAOYSA-N
XLogP4.24
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.71
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-adamantylmethyl)-7-fluoro-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea?
The IUPAC name of 1-[1-(1-adamantylmethyl)-7-fluoro-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea (CID 19700615) is 1-[1-(1-adamantylmethyl)-7-fluoro-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[1-(1-adamantylmethyl)-7-fluoro-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea?
The canonical SMILES for 1-[1-(1-adamantylmethyl)-7-fluoro-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea is O=C(Nc1ccccc1)NC1C(=O)N(CCN2CCOCC2)c2cc(F)ccc2N(CC23CC4CC(CC(C4)C2)C3)C1=O.
What is the InChIKey of 1-[1-(1-adamantylmethyl)-7-fluoro-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea?
The InChIKey is BLDKSPMUUHPOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN5O4/c34-25-6-7-27-28(17-25)38(9-8-37-10-12-43-13-11-37)30(40)29(36-32(42)35-26-4-2-1-3-5-26)31(41)39(27)21-33-18-22-14-23(19-33)16-24(15-22)20-33/h1-7,17,22-24,29H,8-16,18-21H2,(H2,35,36,42).
What are the key properties of 1-[1-(1-adamantylmethyl)-7-fluoro-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea?
1-[1-(1-adamantylmethyl)-7-fluoro-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea has a molecular weight of 589.71 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-adamantylmethyl)-7-fluoro-5-(2-morpholin-4-ylethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenylurea is sourced from PubChem (CID 19700615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).