KHMKNZQOYXBKBS-UHFFFAOYSA-N

Name: KHMKNZQOYXBKBS-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₃₄H₃₂FN₅O₅ — CID 121249695

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC8-cyclopropyl-4-[[4-[2-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one

SMILESCc1cc(-c2ccnc3nc(-c4ccc(OCC(O)CO)cn4)[nH]c23)ccc1CN1CCOc2cc(C3CC3)cc(F)c2C1=O

InChIInChI=1S/C34H32FN5O5/c1-19-12-21(4-5-22(19)16-40-10-11-44-29-14-23(20-2-3-20)13-27(35)30(29)34(40)43)26-8-9-36-33-31(26)38-32(39-33)28-7-6-25(15-37-28)45-18-24(42)17-41/h4-9,12-15,20,24,41-42H,2-3,10-11,16-18H2,1H3,(H,36,38,39)

InChIKeyKHMKNZQOYXBKBS-UHFFFAOYSA-N

MW609.66 g/mol

LogP4.78

Rot. Bonds9

About KHMKNZQOYXBKBS-UHFFFAOYSA-N

KHMKNZQOYXBKBS-UHFFFAOYSA-N (PubChem CID 121249695) has the molecular formula C₃₄H₃₂FN₅O₅ and a molecular weight of 609.66 g/mol. Its IUPAC name is 8-cyclopropyl-4-[[4-[2-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name	KHMKNZQOYXBKBS-UHFFFAOYSA-N
PubChem CID	121249695
Molecular Formula	C₃₄H₃₂FN₅O₅
Molecular Weight	609.66 g/mol
Exact Mass	609.24
IUPAC Name	8-cyclopropyl-4-[[4-[2-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
SMILES	Cc1cc(-c2ccnc3nc(-c4ccc(OCC(O)CO)cn4)[nH]c23)ccc1CN1CCOc2cc(C3CC3)cc(F)c2C1=O
InChI	InChI=1S/C34H32FN5O5/c1-19-12-21(4-5-22(19)16-40-10-11-44-29-14-23(20-2-3-20)13-27(35)30(29)34(40)43)26-8-9-36-33-31(26)38-32(39-33)28-7-6-25(15-37-28)45-18-24(42)17-41/h4-9,12-15,20,24,41-42H,2-3,10-11,16-18H2,1H3,(H,36,38,39)
InChIKey	KHMKNZQOYXBKBS-UHFFFAOYSA-N
XLogP	4.78
TPSA	133.69 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.66
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of KHMKNZQOYXBKBS-UHFFFAOYSA-N?

The IUPAC name of KHMKNZQOYXBKBS-UHFFFAOYSA-N (CID 121249695) is 8-cyclopropyl-4-[[4-[2-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-methylphenyl]methyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one.

What is the SMILES notation for KHMKNZQOYXBKBS-UHFFFAOYSA-N?

The canonical SMILES for KHMKNZQOYXBKBS-UHFFFAOYSA-N is Cc1cc(-c2ccnc3nc(-c4ccc(OCC(O)CO)cn4)[nH]c23)ccc1CN1CCOc2cc(C3CC3)cc(F)c2C1=O.

What is the InChIKey of KHMKNZQOYXBKBS-UHFFFAOYSA-N?

The InChIKey is KHMKNZQOYXBKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN5O5/c1-19-12-21(4-5-22(19)16-40-10-11-44-29-14-23(20-2-3-20)13-27(35)30(29)34(40)43)26-8-9-36-33-31(26)38-32(39-33)28-7-6-25(15-37-28)45-18-24(42)17-41/h4-9,12-15,20,24,41-42H,2-3,10-11,16-18H2,1H3,(H,36,38,39).

What are the key properties of KHMKNZQOYXBKBS-UHFFFAOYSA-N?

KHMKNZQOYXBKBS-UHFFFAOYSA-N has a molecular weight of 609.66 g/mol, XLogP of 4.78, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for KHMKNZQOYXBKBS-UHFFFAOYSA-N is sourced from PubChem (CID 121249695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 121249695 — identifiers, structure, computed properties (public domain)

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