3-pentoxy-1,4-benzodiazepin-2-one

C14H16N2O2 — CID 70541203

IUPAC3-pentoxy-1,4-benzodiazepin-2-one
SMILESCCCCCOc1ncc2ccccc2nc1=O
InChIInChI=1S/C14H16N2O2/c1-2-3-6-9-18-14-13(17)16-12-8-5-4-7-11(12)10-15-14/h4-5,7-8,10H,2-3,6,9H2,1H3
InChIKeyASPGPZBHPIMIIV-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.56
Rot. Bonds5

About 3-pentoxy-1,4-benzodiazepin-2-one

3-pentoxy-1,4-benzodiazepin-2-one (PubChem CID 70541203) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-pentoxy-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-pentoxy-1,4-benzodiazepin-2-one
PubChem CID70541203
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name3-pentoxy-1,4-benzodiazepin-2-one
SMILESCCCCCOc1ncc2ccccc2nc1=O
InChIInChI=1S/C14H16N2O2/c1-2-3-6-9-18-14-13(17)16-12-8-5-4-7-11(12)10-15-14/h4-5,7-8,10H,2-3,6,9H2,1H3
InChIKeyASPGPZBHPIMIIV-UHFFFAOYSA-N
XLogP2.56
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,3-didodecoxyquinoxaline
CID 139934452
2-pentoxyquinoline;1H-quinazolin-2-one
CID 174765854
2-hexadecoxyquinoxaline
CID 175436911
N-(3-butoxypropyl)quinazolin-2-amine
CID 114789297
3-hexoxyacridine
CID 141299786
acridine;heptane
CID 158562494
1-decoxyacridine
CID 159660851
4-pentoxyisoquinoline-3-carboxylic acid
CID 174334672
2-hexadecoxy-3,1-benzoxazin-4-one
CID 21360827
4-hexoxy-N-methylquinazolin-2-amine
CID 80860948
2-heptan-3-ylquinazoline
CID 70306859
2-(dodecoxymethyl)quinoline
CID 14754989

Frequently Asked Questions

What is the IUPAC name of 3-pentoxy-1,4-benzodiazepin-2-one?
The IUPAC name of 3-pentoxy-1,4-benzodiazepin-2-one (CID 70541203) is 3-pentoxy-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-pentoxy-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-pentoxy-1,4-benzodiazepin-2-one is CCCCCOc1ncc2ccccc2nc1=O.
What is the InChIKey of 3-pentoxy-1,4-benzodiazepin-2-one?
The InChIKey is ASPGPZBHPIMIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-2-3-6-9-18-14-13(17)16-12-8-5-4-7-11(12)10-15-14/h4-5,7-8,10H,2-3,6,9H2,1H3.
What are the key properties of 3-pentoxy-1,4-benzodiazepin-2-one?
3-pentoxy-1,4-benzodiazepin-2-one has a molecular weight of 244.29 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentoxy-1,4-benzodiazepin-2-one is sourced from PubChem (CID 70541203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).