[4-(8-chloro-5,11-dihydro-[1]benzoxepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-pyridin-4-ylmethanone

C23H21ClN4O2 — CID 19926432

IUPAC[4-(8-chloro-5,11-dihydro-[1]benzoxepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCN(C2c3ccc(Cl)cc3OCc3cccnc32)CC1
InChIInChI=1S/C23H21ClN4O2/c24-18-3-4-19-20(14-18)30-15-17-2-1-7-26-21(17)22(19)27-10-12-28(13-11-27)23(29)16-5-8-25-9-6-16/h1-9,14,22H,10-13,15H2
InChIKeyYBTLWIVMTHPDJF-UHFFFAOYSA-N
MW420.90 g/mol
LogP3.57
Rot. Bonds2

About [4-(8-chloro-5,11-dihydro-[1]benzoxepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-pyridin-4-ylmethanone

[4-(8-chloro-5,11-dihydro-[1]benzoxepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-pyridin-4-ylmethanone (PubChem CID 19926432) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is [4-(8-chloro-5,11-dihydro-[1]benzoxepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-(8-chloro-5,11-dihydro-[1]benzoxepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-pyridin-4-ylmethanone
PubChem CID19926432
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC Name[4-(8-chloro-5,11-dihydro-[1]benzoxepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCN(C2c3ccc(Cl)cc3OCc3cccnc32)CC1
InChIInChI=1S/C23H21ClN4O2/c24-18-3-4-19-20(14-18)30-15-17-2-1-7-26-21(17)22(19)27-10-12-28(13-11-27)23(29)16-5-8-25-9-6-16/h1-9,14,22H,10-13,15H2
InChIKeyYBTLWIVMTHPDJF-UHFFFAOYSA-N
XLogP3.57
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(8-chloro-5,11-dihydro-[1]benzoxepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-(8-chloro-5,11-dihydro-[1]benzoxepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-pyridin-4-ylmethanone (CID 19926432) is [4-(8-chloro-5,11-dihydro-[1]benzoxepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-(8-chloro-5,11-dihydro-[1]benzoxepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-(8-chloro-5,11-dihydro-[1]benzoxepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CCN(C2c3ccc(Cl)cc3OCc3cccnc32)CC1.
What is the InChIKey of [4-(8-chloro-5,11-dihydro-[1]benzoxepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is YBTLWIVMTHPDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c24-18-3-4-19-20(14-18)30-15-17-2-1-7-26-21(17)22(19)27-10-12-28(13-11-27)23(29)16-5-8-25-9-6-16/h1-9,14,22H,10-13,15H2.
What are the key properties of [4-(8-chloro-5,11-dihydro-[1]benzoxepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-pyridin-4-ylmethanone?
[4-(8-chloro-5,11-dihydro-[1]benzoxepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 420.90 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(8-chloro-5,11-dihydro-[1]benzoxepino[4,3-b]pyridin-11-yl)piperazin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 19926432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).